REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2gn4_1_A DATA FIRST_RESID 5 DATA SEQUENCE QNMLDNQTIL ITGGTGSFGK CFVRKVLDTT NAKKIIVYSR DELKQSEMAM DATA SEQUENCE EFNDPRMRFF IGDVRDLERL NYALEGVDIC IHAAALKHVP IAEYNPLECI DATA SEQUENCE KTNIMGASNV INACLKNAIS QVIALSTDKA ANPINLYGAT KLCSDKLFVS DATA SEQUENCE ANNFKGSSQT QFSVVRYGNV VGSRGSVVPF FKKLVQNKAS EIPITDIRMT DATA SEQUENCE RFWITLDEGV SFVLKSLKRM HGGEIFVPKI PSMKMTDLAK ALAPNTPTKI DATA SEQUENCE IGIRPGEKLH EVMIPKDESH LALEFEDFFI IQPTISFQTP KDYTLTKLHE DATA SEQUENCE KGQKVAPDFE YSSHNNNQWL EPDDLLKLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.982 176.000 -0.030 0.000 1.003 5 Q CA 0.000 55.790 55.803 -0.022 0.000 1.022 5 Q CB 0.000 28.728 28.738 -0.017 0.000 1.108 6 N N 1.084 119.761 118.700 -0.037 0.000 2.702 6 N HA -0.184 4.550 4.740 -0.009 0.000 0.261 6 N C 0.275 175.759 175.510 -0.043 0.000 0.965 6 N CA 1.161 54.186 53.050 -0.042 0.000 0.795 6 N CB -0.974 37.491 38.487 -0.036 0.000 0.909 6 N HN 0.498 nan 8.380 nan 0.000 0.546 7 M N -1.614 117.957 119.600 -0.049 0.000 3.445 7 M HA 0.177 4.652 4.480 -0.009 0.000 0.224 7 M C 0.557 176.827 176.300 -0.050 0.000 1.551 7 M CA 0.646 55.916 55.300 -0.049 0.000 1.671 7 M CB 0.041 32.605 32.600 -0.059 0.000 1.159 7 M HN 0.138 nan 8.290 nan 0.000 0.547 8 L N 0.217 121.414 121.223 -0.043 0.000 4.496 8 L HA 0.313 4.648 4.340 -0.009 0.000 0.451 8 L C -1.058 175.793 176.870 -0.033 0.000 1.083 8 L CA 0.087 54.904 54.840 -0.039 0.000 1.633 8 L CB 0.247 42.280 42.059 -0.044 0.000 1.550 8 L HN 0.417 nan 8.230 nan 0.000 0.593 9 D N 1.428 121.810 120.400 -0.030 0.000 2.424 9 D HA 0.143 4.777 4.640 -0.009 0.000 0.244 9 D C 0.511 176.798 176.300 -0.021 0.000 1.134 9 D CA 0.357 54.342 54.000 -0.025 0.000 0.881 9 D CB 0.570 41.356 40.800 -0.022 0.000 1.191 9 D HN 0.219 nan 8.370 nan 0.000 0.445 10 N N 0.913 119.602 118.700 -0.018 0.000 2.708 10 N HA -0.178 4.557 4.740 -0.009 0.000 0.251 10 N C -0.556 174.945 175.510 -0.015 0.000 1.123 10 N CA 0.774 53.815 53.050 -0.014 0.000 0.739 10 N CB -0.228 38.251 38.487 -0.013 0.000 1.113 10 N HN 0.536 nan 8.380 nan 0.000 0.561 11 Q N 0.098 119.887 119.800 -0.018 0.000 2.230 11 Q HA 0.330 4.665 4.340 -0.009 0.000 0.248 11 Q C 0.123 176.115 176.000 -0.013 0.000 0.915 11 Q CA 0.185 55.977 55.803 -0.018 0.000 0.900 11 Q CB 1.128 29.854 28.738 -0.020 0.000 1.229 11 Q HN 0.027 nan 8.270 nan 0.000 0.439 12 T N 2.760 117.305 114.554 -0.015 0.000 2.767 12 T HA 0.594 4.938 4.350 -0.009 0.000 0.284 12 T C 0.181 174.876 174.700 -0.010 0.000 0.973 12 T CA -0.352 61.742 62.100 -0.011 0.000 0.996 12 T CB 0.325 69.183 68.868 -0.017 0.000 0.927 12 T HN 0.302 nan 8.240 nan 0.000 0.456 13 I N 3.690 124.264 120.570 0.007 0.000 2.474 13 I HA 0.545 4.709 4.170 -0.009 0.000 0.294 13 I C -0.644 175.483 176.117 0.017 0.000 1.005 13 I CA -0.992 60.325 61.300 0.027 0.000 1.113 13 I CB 2.002 40.059 38.000 0.096 0.000 1.289 13 I HN 0.355 nan 8.210 nan 0.000 0.436 14 L N 7.306 128.525 121.223 -0.007 0.000 2.356 14 L HA 0.660 4.995 4.340 -0.009 0.000 0.277 14 L C -1.252 175.610 176.870 -0.012 0.000 0.996 14 L CA -0.546 54.281 54.840 -0.023 0.000 0.822 14 L CB 1.927 43.933 42.059 -0.088 0.000 1.256 14 L HN 0.624 nan 8.230 nan 0.000 0.413 15 I N 4.661 125.242 120.570 0.020 0.000 2.410 15 I HA 0.369 4.533 4.170 -0.009 0.000 0.286 15 I C 0.011 176.175 176.117 0.080 0.000 1.009 15 I CA -0.222 61.085 61.300 0.012 0.000 1.111 15 I CB 1.810 39.816 38.000 0.011 0.000 1.262 15 I HN 0.781 nan 8.210 nan 0.000 0.443 16 T N 2.623 117.232 114.554 0.092 0.000 2.907 16 T HA 0.450 4.794 4.350 -0.009 0.000 0.298 16 T C 1.007 175.784 174.700 0.129 0.000 1.017 16 T CA 0.282 62.500 62.100 0.197 0.000 1.118 16 T CB 1.300 70.327 68.868 0.265 0.000 0.948 16 T HN 1.290 nan 8.240 nan 0.000 0.531 17 G N 1.610 110.510 108.800 0.166 0.000 2.198 17 G HA2 -0.178 3.777 3.960 -0.009 0.000 0.260 17 G HA3 -0.178 3.777 3.960 -0.009 0.000 0.260 17 G C 0.986 175.958 174.900 0.119 0.000 1.025 17 G CA 0.191 45.357 45.100 0.110 0.000 0.769 17 G HN 1.458 nan 8.290 nan 0.000 0.507 18 G N -0.330 108.544 108.800 0.125 0.000 2.535 18 G HA2 0.108 4.063 3.960 -0.009 0.000 0.218 18 G HA3 0.108 4.063 3.960 -0.009 0.000 0.218 18 G C 1.629 176.586 174.900 0.095 0.000 1.122 18 G CA 1.944 47.106 45.100 0.104 0.000 0.769 18 G HN 1.413 nan 8.290 nan 0.000 0.549 19 T N -2.042 112.582 114.554 0.116 0.000 3.107 19 T HA 0.396 4.741 4.350 -0.009 0.000 0.249 19 T C 1.382 176.153 174.700 0.118 0.000 1.096 19 T CA 0.316 62.486 62.100 0.116 0.000 1.012 19 T CB 0.574 69.514 68.868 0.121 0.000 0.977 19 T HN 0.219 nan 8.240 nan 0.000 0.527 20 G N 0.759 109.635 108.800 0.127 0.000 2.535 20 G HA2 0.396 4.350 3.960 -0.009 0.000 0.282 20 G HA3 0.396 4.350 3.960 -0.009 0.000 0.282 20 G C 0.919 175.912 174.900 0.156 0.000 1.350 20 G CA -0.194 44.987 45.100 0.134 0.000 1.039 20 G HN 0.193 nan 8.290 nan 0.000 0.509 21 S N -0.878 114.918 115.700 0.161 0.000 2.353 21 S HA -0.169 4.295 4.470 -0.009 0.000 0.222 21 S C 1.911 176.629 174.600 0.197 0.000 1.035 21 S CA 1.742 60.042 58.200 0.165 0.000 1.025 21 S CB -0.475 62.820 63.200 0.157 0.000 0.902 21 S HN 0.484 nan 8.310 nan 0.000 0.440 22 F N 2.345 122.362 119.950 0.113 0.000 2.102 22 F HA -0.019 4.502 4.527 -0.010 0.000 0.298 22 F C 2.299 178.194 175.800 0.158 0.000 1.105 22 F CA 1.378 59.461 58.000 0.139 0.000 1.239 22 F CB -0.984 38.087 39.000 0.118 0.000 0.991 22 F HN 0.229 nan 8.300 nan 0.000 0.474 23 G N 0.493 109.481 108.800 0.313 0.000 2.491 23 G HA2 -0.316 3.638 3.960 -0.009 0.000 0.218 23 G HA3 -0.316 3.638 3.960 -0.009 0.000 0.218 23 G C 1.739 176.705 174.900 0.109 0.000 1.180 23 G CA 1.147 46.375 45.100 0.213 0.000 0.774 23 G HN 0.359 nan 8.290 nan 0.000 0.562 24 K N -0.558 119.906 120.400 0.107 0.000 2.057 24 K HA -0.066 4.249 4.320 -0.009 0.000 0.207 24 K C 2.645 179.368 176.600 0.205 0.000 1.049 24 K CA 1.191 57.567 56.287 0.149 0.000 0.931 24 K CB -0.347 32.302 32.500 0.249 0.000 0.714 24 K HN 0.347 nan 8.250 nan 0.000 0.440 25 C N 0.162 119.515 119.300 0.088 0.000 2.440 25 C HA -0.069 4.386 4.460 -0.009 0.000 0.278 25 C C 2.369 177.317 174.990 -0.070 0.000 1.295 25 C CA 0.057 59.084 59.018 0.015 0.000 1.738 25 C CB -0.824 26.892 27.740 -0.040 0.000 1.987 25 C HN 0.422 nan 8.230 nan 0.000 0.492 26 F N 1.536 121.292 119.950 -0.324 0.000 2.102 26 F HA -0.133 4.388 4.527 -0.010 0.000 0.298 26 F C 2.239 177.966 175.800 -0.120 0.000 1.105 26 F CA 1.690 59.486 58.000 -0.340 0.000 1.239 26 F CB -0.414 38.287 39.000 -0.498 0.000 0.991 26 F HN 0.006 nan 8.300 nan 0.000 0.474 27 V N 0.757 120.705 119.914 0.056 0.000 2.343 27 V HA -0.302 3.812 4.120 -0.009 0.000 0.247 27 V C 2.506 178.636 176.094 0.060 0.000 1.051 27 V CA 2.165 64.469 62.300 0.008 0.000 1.036 27 V CB -0.762 30.996 31.823 -0.108 0.000 0.654 27 V HN 0.261 nan 8.190 nan 0.000 0.451 28 R N 1.087 121.714 120.500 0.212 0.000 2.081 28 R HA -0.182 4.153 4.340 -0.009 0.000 0.235 28 R C 2.127 178.411 176.300 -0.026 0.000 1.131 28 R CA 1.944 58.153 56.100 0.182 0.000 0.960 28 R CB -0.644 29.734 30.300 0.130 0.000 0.856 28 R HN 0.396 nan 8.270 nan 0.000 0.436 29 K N -0.459 119.857 120.400 -0.141 0.000 2.026 29 K HA -0.026 4.288 4.320 -0.009 0.000 0.208 29 K C 1.870 178.318 176.600 -0.254 0.000 1.048 29 K CA 1.721 57.879 56.287 -0.216 0.000 0.929 29 K CB -0.453 31.863 32.500 -0.307 0.000 0.713 29 K HN 0.079 nan 8.250 nan 0.000 0.439 30 V N 1.001 120.691 119.914 -0.374 0.000 2.343 30 V HA -0.225 3.889 4.120 -0.009 0.000 0.247 30 V C 2.261 178.268 176.094 -0.144 0.000 1.051 30 V CA 1.760 63.876 62.300 -0.306 0.000 1.036 30 V CB -0.415 31.190 31.823 -0.363 0.000 0.654 30 V HN 0.280 nan 8.190 nan 0.000 0.451 31 L N -0.203 120.969 121.223 -0.084 0.000 2.083 31 L HA -0.171 4.164 4.340 -0.009 0.000 0.209 31 L C 2.209 179.059 176.870 -0.033 0.000 1.083 31 L CA 1.467 56.294 54.840 -0.023 0.000 0.752 31 L CB -0.590 41.499 42.059 0.051 0.000 0.899 31 L HN 0.360 nan 8.230 nan 0.000 0.433 32 D N -1.297 119.072 120.400 -0.051 0.000 2.183 32 D HA -0.085 4.549 4.640 -0.009 0.000 0.205 32 D C 2.043 178.308 176.300 -0.058 0.000 0.962 32 D CA 1.715 55.684 54.000 -0.051 0.000 0.849 32 D CB 0.056 40.823 40.800 -0.055 0.000 0.978 32 D HN 0.335 nan 8.370 nan 0.000 0.488 33 T N -2.475 112.032 114.554 -0.079 0.000 3.044 33 T HA 0.161 4.505 4.350 -0.009 0.000 0.260 33 T C 0.765 175.420 174.700 -0.075 0.000 1.019 33 T CA -0.076 61.979 62.100 -0.075 0.000 0.921 33 T CB 0.144 68.960 68.868 -0.086 0.000 1.053 33 T HN 0.094 nan 8.240 nan 0.000 0.533 34 T N -0.605 113.902 114.554 -0.078 0.000 2.907 34 T HA 0.525 4.869 4.350 -0.009 0.000 0.290 34 T C -0.321 174.349 174.700 -0.050 0.000 1.066 34 T CA -0.939 61.120 62.100 -0.069 0.000 1.012 34 T CB 1.563 70.380 68.868 -0.086 0.000 1.184 34 T HN -0.093 nan 8.240 nan 0.000 0.522 35 N N 0.691 119.366 118.700 -0.041 0.000 2.376 35 N HA 0.351 5.086 4.740 -0.009 0.000 0.249 35 N C 0.317 175.811 175.510 -0.027 0.000 1.140 35 N CA -0.231 52.801 53.050 -0.030 0.000 0.870 35 N CB 0.312 38.784 38.487 -0.025 0.000 1.124 35 N HN 0.885 nan 8.380 nan 0.000 0.505 36 A N 0.756 123.557 122.820 -0.032 0.000 2.540 36 A HA -0.006 4.309 4.320 -0.009 0.000 0.239 36 A C 1.525 179.100 177.584 -0.015 0.000 1.061 36 A CA -0.007 52.016 52.037 -0.024 0.000 0.758 36 A CB 0.622 19.605 19.000 -0.028 0.000 0.991 36 A HN 0.267 nan 8.150 nan 0.000 0.502 37 K N 0.995 121.389 120.400 -0.011 0.000 2.103 37 K HA -0.021 4.294 4.320 -0.009 0.000 0.204 37 K C 0.580 177.179 176.600 -0.001 0.000 1.052 37 K CA 1.512 57.796 56.287 -0.005 0.000 0.945 37 K CB -0.024 32.473 32.500 -0.005 0.000 0.722 37 K HN 0.680 nan 8.250 nan 0.000 0.443 38 K N 0.202 120.601 120.400 -0.001 0.000 2.562 38 K HA 0.335 4.649 4.320 -0.009 0.000 0.267 38 K C -1.749 174.850 176.600 -0.003 0.000 0.938 38 K CA -0.613 55.674 56.287 0.001 0.000 0.840 38 K CB 1.504 34.010 32.500 0.010 0.000 1.390 38 K HN -0.018 nan 8.250 nan 0.000 0.428 39 I N 4.997 125.556 120.570 -0.018 0.000 2.447 39 I HA 0.389 4.553 4.170 -0.009 0.000 0.287 39 I C -0.557 175.515 176.117 -0.076 0.000 1.023 39 I CA -0.852 60.431 61.300 -0.029 0.000 1.083 39 I CB 1.712 39.688 38.000 -0.039 0.000 1.245 39 I HN 0.440 nan 8.210 nan 0.000 0.434 40 I N 6.526 127.073 120.570 -0.038 0.000 2.354 40 I HA 0.353 4.517 4.170 -0.009 0.000 0.292 40 I C -0.301 175.795 176.117 -0.034 0.000 0.989 40 I CA -0.884 60.407 61.300 -0.015 0.000 1.188 40 I CB 1.946 39.988 38.000 0.071 0.000 1.342 40 I HN 0.191 nan 8.210 nan 0.000 0.457 41 V N 7.005 126.836 119.914 -0.138 0.000 2.407 41 V HA 0.202 4.317 4.120 -0.009 0.000 0.278 41 V C -0.884 175.316 176.094 0.175 0.000 1.037 41 V CA -0.487 61.779 62.300 -0.056 0.000 0.900 41 V CB 1.295 32.973 31.823 -0.243 0.000 0.983 41 V HN 0.507 nan 8.190 nan 0.000 0.459 42 Y N 5.279 125.624 120.300 0.075 0.000 2.338 42 Y HA 0.654 5.198 4.550 -0.009 0.000 0.328 42 Y C 0.110 176.080 175.900 0.117 0.000 0.965 42 Y CA -0.092 58.078 58.100 0.117 0.000 1.208 42 Y CB 1.404 39.891 38.460 0.044 0.000 1.132 42 Y HN 0.780 nan 8.280 nan 0.000 0.469 43 S N 3.997 119.656 115.700 -0.068 0.000 2.636 43 S HA 0.504 4.968 4.470 -0.009 0.000 0.268 43 S C -0.172 174.377 174.600 -0.086 0.000 1.159 43 S CA -1.153 57.043 58.200 -0.007 0.000 0.815 43 S CB 1.923 65.175 63.200 0.087 0.000 1.130 43 S HN 0.724 nan 8.310 nan 0.000 0.471 44 R N 0.035 120.520 120.500 -0.024 0.000 2.112 44 R HA 0.209 4.543 4.340 -0.009 0.000 0.216 44 R C -0.265 176.032 176.300 -0.005 0.000 1.080 44 R CA 0.685 56.770 56.100 -0.025 0.000 0.996 44 R CB -0.357 29.947 30.300 0.006 0.000 0.902 44 R HN 0.673 nan 8.270 nan 0.000 0.449 45 D N 1.819 122.228 120.400 0.015 0.000 2.339 45 D HA -0.043 4.591 4.640 -0.009 0.000 0.256 45 D C 0.871 177.175 176.300 0.006 0.000 1.214 45 D CA -0.079 53.929 54.000 0.014 0.000 0.877 45 D CB 0.956 41.771 40.800 0.024 0.000 1.111 45 D HN 0.279 nan 8.370 nan 0.000 0.478 46 E N 3.295 123.491 120.200 -0.007 0.000 2.150 46 E HA -0.202 4.143 4.350 -0.009 0.000 0.193 46 E C 1.712 178.293 176.600 -0.033 0.000 0.985 46 E CA 0.336 56.722 56.400 -0.023 0.000 0.814 46 E CB -0.143 29.543 29.700 -0.024 0.000 0.752 46 E HN 0.424 nan 8.360 nan 0.000 0.466 47 L N 1.548 122.761 121.223 -0.017 0.000 1.976 47 L HA -0.128 4.206 4.340 -0.009 0.000 0.209 47 L C 2.182 179.043 176.870 -0.016 0.000 1.071 47 L CA 2.006 56.837 54.840 -0.016 0.000 0.746 47 L CB -0.382 41.676 42.059 -0.002 0.000 0.890 47 L HN -0.066 nan 8.230 nan 0.000 0.432 48 K N -0.982 119.421 120.400 0.005 0.000 2.097 48 K HA -0.186 4.129 4.320 -0.009 0.000 0.206 48 K C 2.111 178.710 176.600 -0.001 0.000 1.049 48 K CA 1.692 57.993 56.287 0.022 0.000 0.933 48 K CB -0.159 32.372 32.500 0.051 0.000 0.717 48 K HN 0.529 nan 8.250 nan 0.000 0.442 49 Q N 0.033 119.815 119.800 -0.030 0.000 2.123 49 Q HA -0.118 4.217 4.340 -0.009 0.000 0.199 49 Q C 2.308 178.096 176.000 -0.354 0.000 0.966 49 Q CA 1.680 57.403 55.803 -0.134 0.000 0.845 49 Q CB -0.009 28.694 28.738 -0.058 0.000 0.907 49 Q HN 0.378 nan 8.270 nan 0.000 0.439 50 S N 0.957 116.530 115.700 -0.211 0.000 2.368 50 S HA -0.164 4.300 4.470 -0.009 0.000 0.225 50 S C 1.697 176.201 174.600 -0.161 0.000 1.030 50 S CA 1.068 59.145 58.200 -0.205 0.000 0.999 50 S CB -0.243 62.889 63.200 -0.113 0.000 0.844 50 S HN 0.337 nan 8.310 nan 0.000 0.459 51 E N 0.779 120.927 120.200 -0.086 0.000 2.107 51 E HA -0.046 4.299 4.350 -0.009 0.000 0.191 51 E C 2.080 178.691 176.600 0.018 0.000 0.982 51 E CA 1.126 57.513 56.400 -0.022 0.000 0.809 51 E CB -0.274 29.434 29.700 0.013 0.000 0.756 51 E HN 0.628 nan 8.360 nan 0.000 0.459 52 M N 0.830 120.431 119.600 0.003 0.000 2.175 52 M HA -0.072 4.403 4.480 -0.009 0.000 0.264 52 M C 2.255 178.635 176.300 0.134 0.000 1.063 52 M CA 1.340 56.724 55.300 0.139 0.000 1.119 52 M CB 0.021 32.712 32.600 0.152 0.000 1.377 52 M HN 0.099 nan 8.290 nan 0.000 0.415 53 A N 0.589 123.237 122.820 -0.288 0.000 1.933 53 A HA -0.174 4.140 4.320 -0.009 0.000 0.218 53 A C 2.033 179.632 177.584 0.025 0.000 1.175 53 A CA 1.815 53.683 52.037 -0.283 0.000 0.628 53 A CB -0.609 18.016 19.000 -0.625 0.000 0.814 53 A HN 0.629 nan 8.150 nan 0.000 0.444 54 M N -1.282 118.320 119.600 0.004 0.000 2.123 54 M HA -0.101 4.373 4.480 -0.009 0.000 0.263 54 M C 2.236 178.590 176.300 0.090 0.000 1.069 54 M CA 1.773 57.096 55.300 0.038 0.000 1.133 54 M CB -0.391 32.213 32.600 0.008 0.000 1.356 54 M HN 0.661 nan 8.290 nan 0.000 0.415 55 E N 0.512 120.797 120.200 0.142 0.000 2.085 55 E HA -0.202 4.143 4.350 -0.009 0.000 0.194 55 E C 1.603 178.245 176.600 0.069 0.000 0.994 55 E CA 1.594 58.067 56.400 0.122 0.000 0.801 55 E CB 0.041 29.862 29.700 0.203 0.000 0.743 55 E HN 0.394 nan 8.360 nan 0.000 0.453 56 F N 0.669 120.668 119.950 0.082 0.000 2.262 56 F HA 0.121 4.643 4.527 -0.009 0.000 0.292 56 F C 1.202 177.049 175.800 0.079 0.000 1.081 56 F CA 0.775 58.830 58.000 0.092 0.000 1.355 56 F CB -0.654 38.436 39.000 0.150 0.000 1.069 56 F HN -0.005 nan 8.300 nan 0.000 0.506 57 N N 1.539 120.400 118.700 0.268 0.000 2.702 57 N HA -0.250 4.485 4.740 -0.009 0.000 0.255 57 N C -0.911 174.687 175.510 0.147 0.000 0.983 57 N CA 0.581 53.729 53.050 0.164 0.000 0.768 57 N CB -1.190 37.350 38.487 0.088 0.000 0.918 57 N HN 0.241 nan 8.380 nan 0.000 0.540 58 D N -0.870 119.648 120.400 0.197 0.000 2.308 58 D HA 0.311 4.946 4.640 -0.009 0.000 0.242 58 D C -1.676 174.696 176.300 0.120 0.000 1.059 58 D CA -2.022 52.064 54.000 0.143 0.000 0.830 58 D CB 1.544 42.444 40.800 0.166 0.000 1.161 58 D HN 0.056 nan 8.370 nan 0.000 0.494 59 P HA -0.026 nan 4.420 nan 0.000 0.221 59 P C 0.893 178.225 177.300 0.055 0.000 1.145 59 P CA 0.799 63.938 63.100 0.065 0.000 0.795 59 P CB 0.299 32.026 31.700 0.046 0.000 0.775 60 R N -1.950 118.580 120.500 0.050 0.000 2.313 60 R HA 0.134 4.468 4.340 -0.009 0.000 0.199 60 R C 0.495 176.803 176.300 0.013 0.000 0.958 60 R CA 0.236 56.353 56.100 0.030 0.000 1.047 60 R CB -0.155 30.159 30.300 0.023 0.000 0.955 60 R HN 0.215 nan 8.270 nan 0.000 0.481 61 M N 0.822 120.437 119.600 0.025 0.000 2.277 61 M HA 0.285 4.759 4.480 -0.009 0.000 0.350 61 M C -0.066 176.202 176.300 -0.053 0.000 1.180 61 M CA -0.084 55.180 55.300 -0.061 0.000 1.103 61 M CB 1.378 33.975 32.600 -0.005 0.000 1.577 61 M HN -0.180 nan 8.290 nan 0.000 0.459 62 R N 2.302 122.684 120.500 -0.196 0.000 2.621 62 R HA 0.603 4.938 4.340 -0.009 0.000 0.284 62 R C -1.661 174.504 176.300 -0.226 0.000 0.998 62 R CA -0.444 55.618 56.100 -0.063 0.000 0.895 62 R CB 1.685 32.023 30.300 0.063 0.000 1.195 62 R HN 0.496 nan 8.270 nan 0.000 0.450 63 F N 2.301 122.259 119.950 0.015 0.000 2.467 63 F HA 0.508 5.030 4.527 -0.009 0.000 0.336 63 F C -0.259 175.526 175.800 -0.025 0.000 1.123 63 F CA -0.632 57.395 58.000 0.045 0.000 0.964 63 F CB 1.318 40.315 39.000 -0.005 0.000 1.136 63 F HN 0.281 nan 8.300 nan 0.000 0.447 64 F N 4.170 124.212 119.950 0.153 0.000 2.449 64 F HA 0.475 4.996 4.527 -0.009 0.000 0.342 64 F C -0.155 175.610 175.800 -0.058 0.000 1.127 64 F CA -0.928 57.121 58.000 0.083 0.000 0.975 64 F CB 1.185 40.268 39.000 0.138 0.000 1.146 64 F HN 0.145 nan 8.300 nan 0.000 0.444 65 I N 3.081 123.704 120.570 0.087 0.000 2.416 65 I HA 0.538 4.703 4.170 -0.009 0.000 0.288 65 I C 0.499 176.523 176.117 -0.155 0.000 1.051 65 I CA 0.110 61.389 61.300 -0.035 0.000 1.375 65 I CB 0.419 38.414 38.000 -0.009 0.000 1.407 65 I HN 0.683 nan 8.210 nan 0.000 0.516 66 G N 5.560 114.130 108.800 -0.384 0.000 2.519 66 G HA2 0.218 4.173 3.960 -0.009 0.000 0.292 66 G HA3 0.218 4.173 3.960 -0.009 0.000 0.292 66 G C -2.016 172.655 174.900 -0.382 0.000 1.507 66 G CA -0.560 44.237 45.100 -0.505 0.000 0.806 66 G HN 0.444 nan 8.290 nan 0.000 0.523 67 D N 0.273 120.683 120.400 0.016 0.000 2.256 67 D HA 0.367 5.001 4.640 -0.009 0.000 0.246 67 D C 1.744 178.262 176.300 0.364 0.000 1.042 67 D CA -0.281 53.820 54.000 0.170 0.000 0.841 67 D CB 2.234 43.097 40.800 0.105 0.000 1.223 67 D HN 0.530 nan 8.370 nan 0.000 0.470 68 V N 2.429 122.554 119.914 0.351 0.000 3.141 68 V HA -0.005 4.109 4.120 -0.009 0.000 0.265 68 V C 1.677 177.849 176.094 0.130 0.000 1.126 68 V CA 0.895 63.343 62.300 0.246 0.000 1.141 68 V CB -0.609 31.358 31.823 0.239 0.000 0.743 68 V HN 0.421 nan 8.190 nan 0.000 0.492 69 R N 0.657 121.231 120.500 0.124 0.000 2.299 69 R HA 0.121 4.455 4.340 -0.009 0.000 0.197 69 R C 0.510 176.848 176.300 0.063 0.000 0.971 69 R CA 0.565 56.709 56.100 0.072 0.000 1.030 69 R CB -0.072 30.267 30.300 0.065 0.000 0.932 69 R HN 0.469 nan 8.270 nan 0.000 0.477 70 D N 1.003 121.461 120.400 0.098 0.000 2.467 70 D HA 0.007 4.641 4.640 -0.009 0.000 0.220 70 D C 0.741 177.088 176.300 0.079 0.000 1.103 70 D CA -0.274 53.780 54.000 0.091 0.000 0.886 70 D CB 1.169 42.043 40.800 0.123 0.000 1.025 70 D HN -0.082 nan 8.370 nan 0.000 0.514 71 L N 4.284 125.526 121.223 0.031 0.000 2.042 71 L HA -0.097 4.238 4.340 -0.009 0.000 0.210 71 L C 1.990 178.873 176.870 0.021 0.000 1.076 71 L CA 1.929 56.770 54.840 0.002 0.000 0.749 71 L CB -0.448 41.598 42.059 -0.022 0.000 0.893 71 L HN 0.517 nan 8.230 nan 0.000 0.432 72 E N -0.776 119.446 120.200 0.037 0.000 2.085 72 E HA -0.331 4.013 4.350 -0.009 0.000 0.194 72 E C 2.334 178.994 176.600 0.099 0.000 0.994 72 E CA 1.280 57.711 56.400 0.051 0.000 0.801 72 E CB -0.101 29.621 29.700 0.036 0.000 0.743 72 E HN 0.323 nan 8.360 nan 0.000 0.453 73 R N 0.645 121.224 120.500 0.133 0.000 2.075 73 R HA -0.051 4.283 4.340 -0.009 0.000 0.232 73 R C 2.369 178.818 176.300 0.249 0.000 1.126 73 R CA 1.217 57.456 56.100 0.233 0.000 0.963 73 R CB -0.683 29.781 30.300 0.273 0.000 0.858 73 R HN 0.273 nan 8.270 nan 0.000 0.435 74 L N 0.106 121.395 121.223 0.110 0.000 2.046 74 L HA -0.159 4.176 4.340 -0.009 0.000 0.208 74 L C 1.997 178.810 176.870 -0.095 0.000 1.077 74 L CA 1.870 56.633 54.840 -0.130 0.000 0.747 74 L CB -0.504 41.435 42.059 -0.200 0.000 0.896 74 L HN 0.385 nan 8.230 nan 0.000 0.432 75 N N -1.221 117.471 118.700 -0.012 0.000 2.104 75 N HA -0.284 4.450 4.740 -0.009 0.000 0.190 75 N C 1.853 177.384 175.510 0.035 0.000 1.024 75 N CA 1.417 54.468 53.050 0.000 0.000 0.853 75 N CB -0.161 38.346 38.487 0.033 0.000 1.008 75 N HN 0.252 nan 8.380 nan 0.000 0.424 76 Y N 1.349 121.631 120.300 -0.029 0.000 2.220 76 Y HA -0.006 4.539 4.550 -0.009 0.000 0.291 76 Y C 2.272 178.119 175.900 -0.088 0.000 1.129 76 Y CA 1.215 59.313 58.100 -0.003 0.000 1.161 76 Y CB -0.426 38.078 38.460 0.073 0.000 0.997 76 Y HN 0.010 nan 8.280 nan 0.000 0.522 77 A N -0.149 122.545 122.820 -0.208 0.000 1.969 77 A HA -0.088 4.226 4.320 -0.009 0.000 0.218 77 A C 2.041 179.296 177.584 -0.548 0.000 1.169 77 A CA 1.483 53.103 52.037 -0.695 0.000 0.635 77 A CB -0.990 17.688 19.000 -0.537 0.000 0.810 77 A HN 0.514 nan 8.150 nan 0.000 0.445 78 L N 0.024 121.047 121.223 -0.333 0.000 2.599 78 L HA 0.046 4.381 4.340 -0.009 0.000 0.230 78 L C 0.906 177.664 176.870 -0.186 0.000 1.141 78 L CA -0.218 54.475 54.840 -0.245 0.000 0.877 78 L CB -0.037 41.906 42.059 -0.193 0.000 1.009 78 L HN 0.323 nan 8.230 nan 0.000 0.447 79 E N 1.078 121.154 120.200 -0.207 0.000 2.417 79 E HA 0.007 4.352 4.350 -0.009 0.000 0.261 79 E C 1.058 177.586 176.600 -0.121 0.000 1.000 79 E CA 0.914 57.225 56.400 -0.149 0.000 0.919 79 E CB 0.724 30.319 29.700 -0.175 0.000 0.955 79 E HN 0.349 nan 8.360 nan 0.000 0.455 80 G N 3.197 111.949 108.800 -0.079 0.000 2.162 80 G HA2 -0.259 3.696 3.960 -0.009 0.000 0.260 80 G HA3 -0.259 3.696 3.960 -0.009 0.000 0.260 80 G C 0.243 175.108 174.900 -0.058 0.000 0.976 80 G CA 0.340 45.405 45.100 -0.057 0.000 0.655 80 G HN 0.462 nan 8.290 nan 0.000 0.533 81 V N 0.817 120.685 119.914 -0.076 0.000 2.607 81 V HA 0.367 4.482 4.120 -0.009 0.000 0.289 81 V C 0.977 177.033 176.094 -0.063 0.000 1.053 81 V CA 0.209 62.465 62.300 -0.072 0.000 0.996 81 V CB 1.639 33.403 31.823 -0.098 0.000 0.995 81 V HN 0.262 nan 8.190 nan 0.000 0.476 82 D N 2.638 123.006 120.400 -0.053 0.000 2.394 82 D HA 0.274 4.909 4.640 -0.009 0.000 0.226 82 D C 0.225 176.486 176.300 -0.065 0.000 0.990 82 D CA 0.928 54.895 54.000 -0.055 0.000 0.902 82 D CB 1.121 41.896 40.800 -0.042 0.000 1.038 82 D HN 0.361 nan 8.370 nan 0.000 0.499 83 I N 0.665 121.204 120.570 -0.053 0.000 2.533 83 I HA 0.225 4.389 4.170 -0.009 0.000 0.290 83 I C -0.933 175.153 176.117 -0.051 0.000 1.056 83 I CA -0.723 60.545 61.300 -0.054 0.000 1.057 83 I CB 3.139 41.127 38.000 -0.020 0.000 1.240 83 I HN -0.073 nan 8.210 nan 0.000 0.423 84 C N 7.912 127.169 119.300 -0.071 0.000 2.369 84 C HA 0.631 5.086 4.460 -0.009 0.000 0.322 84 C C -0.611 174.330 174.990 -0.081 0.000 1.258 84 C CA -0.408 58.571 59.018 -0.066 0.000 1.487 84 C CB 0.259 27.964 27.740 -0.059 0.000 2.165 84 C HN 0.552 nan 8.230 nan 0.000 0.483 85 I N 5.950 126.455 120.570 -0.109 0.000 2.355 85 I HA 0.262 4.427 4.170 -0.009 0.000 0.288 85 I C -0.099 175.947 176.117 -0.120 0.000 0.999 85 I CA -0.086 61.096 61.300 -0.197 0.000 1.163 85 I CB 0.909 38.653 38.000 -0.428 0.000 1.316 85 I HN 0.767 nan 8.210 nan 0.000 0.454 86 H N 6.210 125.129 119.070 -0.252 0.000 2.685 86 H HA 0.605 5.156 4.556 -0.009 0.000 0.286 86 H C 0.222 175.407 175.328 -0.238 0.000 1.102 86 H CA -0.320 55.612 56.048 -0.194 0.000 1.254 86 H CB 1.154 30.817 29.762 -0.166 0.000 1.397 86 H HN 0.677 nan 8.280 nan 0.000 0.473 87 A N 4.007 126.576 122.820 -0.418 0.000 2.382 87 A HA 0.522 4.837 4.320 -0.009 0.000 0.228 87 A C 1.056 178.437 177.584 -0.337 0.000 1.217 87 A CA 0.283 52.064 52.037 -0.426 0.000 0.923 87 A CB -0.019 18.827 19.000 -0.256 0.000 0.979 87 A HN 0.739 nan 8.150 nan 0.000 0.515 88 A N 0.443 123.061 122.820 -0.336 0.000 2.511 88 A HA 0.606 4.920 4.320 -0.009 0.000 0.242 88 A C 0.418 177.920 177.584 -0.138 0.000 1.069 88 A CA 0.752 52.718 52.037 -0.119 0.000 0.763 88 A CB -0.246 18.803 19.000 0.082 0.000 1.001 88 A HN 1.910 nan 8.150 nan 0.000 0.498 89 A N 1.778 124.590 122.820 -0.014 0.000 2.549 89 A HA 0.564 4.878 4.320 -0.009 0.000 0.291 89 A C -1.312 176.315 177.584 0.071 0.000 1.034 89 A CA -0.620 51.442 52.037 0.041 0.000 0.655 89 A CB 0.326 19.349 19.000 0.039 0.000 1.299 89 A HN 0.879 nan 8.150 nan 0.000 0.427 90 L N 1.331 122.618 121.223 0.107 0.000 2.265 90 L HA 0.488 4.823 4.340 -0.009 0.000 0.289 90 L C 1.053 177.949 176.870 0.044 0.000 1.033 90 L CA -0.275 54.616 54.840 0.086 0.000 0.814 90 L CB 1.573 43.693 42.059 0.100 0.000 1.203 90 L HN 0.991 nan 8.230 nan 0.000 0.423 91 K N 1.168 121.487 120.400 -0.134 0.000 2.402 91 K HA 0.183 4.497 4.320 -0.009 0.000 0.204 91 K C 0.311 176.459 176.600 -0.753 0.000 1.056 91 K CA -0.405 55.504 56.287 -0.629 0.000 1.069 91 K CB 0.445 32.688 32.500 -0.428 0.000 0.888 91 K HN 0.423 nan 8.250 nan 0.000 0.546 92 H N 1.918 120.783 119.070 -0.340 0.000 3.086 92 H HA 0.041 4.591 4.556 -0.009 0.000 0.265 92 H C 1.334 176.536 175.328 -0.211 0.000 1.092 92 H CA -0.024 55.882 56.048 -0.237 0.000 1.487 92 H CB 1.368 31.058 29.762 -0.119 0.000 1.514 92 H HN -0.085 nan 8.280 nan 0.000 0.497 93 V N 7.217 127.041 119.914 -0.150 0.000 2.231 93 V HA -0.228 3.887 4.120 -0.009 0.000 0.248 93 V C -0.423 175.696 176.094 0.041 0.000 1.054 93 V CA 1.966 64.240 62.300 -0.043 0.000 1.015 93 V CB -1.120 30.688 31.823 -0.024 0.000 0.638 93 V HN 0.666 nan 8.190 nan 0.000 0.444 94 P HA -0.135 nan 4.420 nan 0.000 0.217 94 P C 1.854 179.272 177.300 0.197 0.000 1.150 94 P CA 1.640 64.812 63.100 0.120 0.000 0.832 94 P CB -0.048 31.728 31.700 0.126 0.000 0.787 95 I N -0.036 120.622 120.570 0.146 0.000 2.315 95 I HA -0.196 3.969 4.170 -0.009 0.000 0.248 95 I C 2.528 178.730 176.117 0.141 0.000 1.117 95 I CA 1.292 62.675 61.300 0.139 0.000 1.404 95 I CB -0.659 37.361 38.000 0.033 0.000 1.071 95 I HN -0.085 nan 8.210 nan 0.000 0.419 96 A N 0.256 123.139 122.820 0.105 0.000 1.969 96 A HA -0.166 4.149 4.320 -0.009 0.000 0.218 96 A C 2.174 179.796 177.584 0.064 0.000 1.169 96 A CA 1.264 53.358 52.037 0.094 0.000 0.635 96 A CB -0.317 18.754 19.000 0.119 0.000 0.810 96 A HN 0.323 nan 8.150 nan 0.000 0.445 97 E N -0.953 119.266 120.200 0.032 0.000 2.150 97 E HA -0.162 4.183 4.350 -0.009 0.000 0.193 97 E C 1.465 177.967 176.600 -0.163 0.000 0.985 97 E CA 1.186 57.533 56.400 -0.088 0.000 0.814 97 E CB -0.332 29.265 29.700 -0.172 0.000 0.752 97 E HN 0.837 nan 8.360 nan 0.000 0.466 98 Y N 0.528 120.835 120.300 0.011 0.000 2.490 98 Y HA 0.099 4.644 4.550 -0.009 0.000 0.285 98 Y C 0.970 176.874 175.900 0.006 0.000 1.117 98 Y CA 0.563 58.666 58.100 0.005 0.000 1.262 98 Y CB 0.451 38.909 38.460 -0.003 0.000 1.043 98 Y HN -0.048 nan 8.280 nan 0.000 0.553 99 N N 1.002 119.787 118.700 0.142 0.000 2.696 99 N HA 0.127 4.862 4.740 -0.009 0.000 0.308 99 N C -2.327 173.221 175.510 0.064 0.000 1.915 99 N CA -0.812 52.293 53.050 0.091 0.000 0.906 99 N CB 0.770 39.306 38.487 0.082 0.000 1.284 99 N HN 0.165 nan 8.380 nan 0.000 0.488 100 P HA -0.171 nan 4.420 nan 0.000 0.215 100 P C 1.674 178.995 177.300 0.034 0.000 1.153 100 P CA 0.631 63.751 63.100 0.033 0.000 0.853 100 P CB 0.602 32.309 31.700 0.011 0.000 0.788 101 L N 0.242 121.483 121.223 0.030 0.000 2.131 101 L HA -0.107 4.227 4.340 -0.009 0.000 0.210 101 L C 2.381 179.272 176.870 0.034 0.000 1.092 101 L CA 1.897 56.753 54.840 0.026 0.000 0.759 101 L CB -1.241 40.830 42.059 0.021 0.000 0.903 101 L HN -0.172 nan 8.230 nan 0.000 0.435 102 E N -1.198 119.027 120.200 0.042 0.000 2.072 102 E HA -0.249 4.096 4.350 -0.009 0.000 0.191 102 E C 2.360 178.996 176.600 0.059 0.000 0.985 102 E CA 1.457 57.885 56.400 0.047 0.000 0.801 102 E CB -0.967 28.762 29.700 0.048 0.000 0.750 102 E HN 0.618 nan 8.360 nan 0.000 0.452 103 C N 0.679 120.020 119.300 0.068 0.000 2.429 103 C HA -0.077 4.377 4.460 -0.009 0.000 0.277 103 C C 2.776 177.811 174.990 0.074 0.000 1.262 103 C CA 0.273 59.345 59.018 0.090 0.000 1.733 103 C CB -1.112 26.694 27.740 0.111 0.000 2.010 103 C HN 0.319 nan 8.230 nan 0.000 0.483 104 I N 0.610 121.210 120.570 0.050 0.000 2.179 104 I HA -0.206 3.959 4.170 -0.009 0.000 0.242 104 I C 2.645 178.780 176.117 0.031 0.000 1.088 104 I CA 1.717 63.036 61.300 0.031 0.000 1.357 104 I CB -0.418 37.592 38.000 0.017 0.000 1.051 104 I HN 0.346 nan 8.210 nan 0.000 0.409 105 K N -0.037 120.383 120.400 0.034 0.000 2.032 105 K HA -0.164 4.150 4.320 -0.009 0.000 0.209 105 K C 2.114 178.743 176.600 0.049 0.000 1.048 105 K CA 2.065 58.372 56.287 0.033 0.000 0.927 105 K CB -0.329 32.191 32.500 0.033 0.000 0.712 105 K HN 0.313 nan 8.250 nan 0.000 0.441 106 T N 1.154 115.749 114.554 0.068 0.000 2.668 106 T HA -0.074 4.271 4.350 -0.009 0.000 0.262 106 T C 1.571 176.341 174.700 0.116 0.000 1.045 106 T CA 1.467 63.624 62.100 0.095 0.000 1.152 106 T CB -0.255 68.673 68.868 0.099 0.000 0.864 106 T HN 0.179 nan 8.240 nan 0.000 0.419 107 N N 0.888 119.652 118.700 0.107 0.000 2.171 107 N HA 0.112 4.846 4.740 -0.009 0.000 0.184 107 N C 1.859 177.424 175.510 0.093 0.000 1.021 107 N CA 0.861 53.981 53.050 0.117 0.000 0.854 107 N CB -0.277 38.262 38.487 0.088 0.000 0.994 107 N HN 0.390 nan 8.380 nan 0.000 0.426 108 I N -0.091 120.504 120.570 0.041 0.000 2.364 108 I HA -0.051 4.114 4.170 -0.009 0.000 0.241 108 I C 1.711 177.808 176.117 -0.033 0.000 1.082 108 I CA 0.656 61.954 61.300 -0.004 0.000 1.401 108 I CB -0.136 37.852 38.000 -0.020 0.000 1.126 108 I HN -0.012 nan 8.210 nan 0.000 0.429 109 M N 0.945 120.534 119.600 -0.020 0.000 2.296 109 M HA -0.036 4.438 4.480 -0.009 0.000 0.265 109 M C 2.320 178.594 176.300 -0.043 0.000 1.064 109 M CA 1.389 56.665 55.300 -0.041 0.000 1.109 109 M CB -1.831 30.757 32.600 -0.020 0.000 1.396 109 M HN 0.322 nan 8.290 nan 0.000 0.430 110 G N 0.059 108.866 108.800 0.010 0.000 2.418 110 G HA2 -0.081 3.874 3.960 -0.009 0.000 0.217 110 G HA3 -0.081 3.874 3.960 -0.009 0.000 0.217 110 G C 1.689 176.538 174.900 -0.086 0.000 1.158 110 G CA 1.184 46.303 45.100 0.031 0.000 0.771 110 G HN 0.530 nan 8.290 nan 0.000 0.545 111 A N 0.589 123.366 122.820 -0.072 0.000 1.877 111 A HA -0.036 4.278 4.320 -0.009 0.000 0.216 111 A C 2.645 179.944 177.584 -0.476 0.000 1.186 111 A CA 2.368 54.246 52.037 -0.265 0.000 0.620 111 A CB -0.923 17.983 19.000 -0.155 0.000 0.822 111 A HN 0.432 nan 8.150 nan 0.000 0.443 112 S N 0.068 115.569 115.700 -0.331 0.000 2.370 112 S HA -0.197 4.267 4.470 -0.009 0.000 0.226 112 S C 1.947 176.383 174.600 -0.275 0.000 1.033 112 S CA 1.717 59.724 58.200 -0.321 0.000 1.011 112 S CB -0.583 62.489 63.200 -0.213 0.000 0.852 112 S HN 0.658 nan 8.310 nan 0.000 0.457 113 N N 1.036 119.614 118.700 -0.203 0.000 2.142 113 N HA -0.036 4.698 4.740 -0.009 0.000 0.186 113 N C 1.825 177.222 175.510 -0.188 0.000 1.023 113 N CA 1.337 54.290 53.050 -0.160 0.000 0.852 113 N CB -0.935 37.493 38.487 -0.099 0.000 0.998 113 N HN 0.277 nan 8.380 nan 0.000 0.424 114 V N 1.937 121.711 119.914 -0.233 0.000 2.343 114 V HA -0.182 3.932 4.120 -0.009 0.000 0.247 114 V C 2.294 178.311 176.094 -0.128 0.000 1.051 114 V CA 1.200 63.375 62.300 -0.209 0.000 1.036 114 V CB -0.436 31.210 31.823 -0.294 0.000 0.654 114 V HN 0.206 nan 8.190 nan 0.000 0.451 115 I N 0.357 120.778 120.570 -0.249 0.000 2.127 115 I HA -0.276 3.888 4.170 -0.009 0.000 0.241 115 I C 2.586 178.606 176.117 -0.161 0.000 1.075 115 I CA 1.893 63.043 61.300 -0.249 0.000 1.334 115 I CB -0.600 37.004 38.000 -0.659 0.000 1.040 115 I HN 0.396 nan 8.210 nan 0.000 0.405 116 N N 1.399 119.966 118.700 -0.221 0.000 2.069 116 N HA -0.205 4.530 4.740 -0.009 0.000 0.191 116 N C 1.860 177.292 175.510 -0.131 0.000 1.031 116 N CA 2.087 55.020 53.050 -0.194 0.000 0.852 116 N CB -0.045 38.336 38.487 -0.178 0.000 1.018 116 N HN 0.371 nan 8.380 nan 0.000 0.423 117 A N 0.293 123.047 122.820 -0.111 0.000 1.930 117 A HA -0.094 4.221 4.320 -0.009 0.000 0.217 117 A C 2.846 180.392 177.584 -0.065 0.000 1.175 117 A CA 1.253 53.235 52.037 -0.091 0.000 0.627 117 A CB -0.943 17.986 19.000 -0.119 0.000 0.815 117 A HN 0.563 nan 8.150 nan 0.000 0.443 118 C N -0.815 118.470 119.300 -0.025 0.000 2.440 118 C HA -0.000 4.454 4.460 -0.009 0.000 0.278 118 C C 2.625 177.630 174.990 0.025 0.000 1.295 118 C CA 0.885 59.909 59.018 0.010 0.000 1.738 118 C CB -1.408 26.394 27.740 0.103 0.000 1.987 118 C HN 0.624 nan 8.230 nan 0.000 0.492 119 L N 0.726 121.978 121.223 0.048 0.000 2.027 119 L HA -0.146 4.189 4.340 -0.009 0.000 0.206 119 L C 2.670 179.544 176.870 0.007 0.000 1.074 119 L CA 1.555 56.410 54.840 0.026 0.000 0.745 119 L CB -0.724 41.215 42.059 -0.201 0.000 0.898 119 L HN 0.353 nan 8.230 nan 0.000 0.433 120 K N 0.236 120.611 120.400 -0.041 0.000 2.103 120 K HA -0.169 4.146 4.320 -0.009 0.000 0.207 120 K C 1.441 178.040 176.600 -0.002 0.000 1.048 120 K CA 1.414 57.690 56.287 -0.020 0.000 0.930 120 K CB 0.054 32.532 32.500 -0.037 0.000 0.716 120 K HN 0.315 nan 8.250 nan 0.000 0.444 121 N N 0.125 118.814 118.700 -0.018 0.000 2.322 121 N HA 0.050 4.784 4.740 -0.009 0.000 0.194 121 N C -0.312 175.186 175.510 -0.020 0.000 1.126 121 N CA 0.776 53.811 53.050 -0.026 0.000 0.845 121 N CB 0.910 39.364 38.487 -0.056 0.000 0.976 121 N HN 0.279 nan 8.380 nan 0.000 0.475 122 A N 0.652 123.473 122.820 0.002 0.000 2.791 122 A HA -0.219 4.095 4.320 -0.009 0.000 0.292 122 A C 0.267 177.828 177.584 -0.037 0.000 1.487 122 A CA 0.198 52.236 52.037 0.002 0.000 0.760 122 A CB -2.372 16.632 19.000 0.007 0.000 1.031 122 A HN 0.196 nan 8.150 nan 0.000 0.503 123 I N 0.377 120.909 120.570 -0.063 0.000 2.813 123 I HA 0.118 4.283 4.170 -0.009 0.000 0.287 123 I C 1.746 177.784 176.117 -0.132 0.000 1.196 123 I CA 1.292 62.532 61.300 -0.101 0.000 1.421 123 I CB 1.052 38.978 38.000 -0.124 0.000 1.365 123 I HN 0.398 nan 8.210 nan 0.000 0.591 124 S N 3.178 118.805 115.700 -0.122 0.000 2.356 124 S HA 0.088 4.553 4.470 -0.009 0.000 0.219 124 S C 0.249 174.742 174.600 -0.177 0.000 1.036 124 S CA 0.582 58.707 58.200 -0.124 0.000 0.965 124 S CB 0.008 63.156 63.200 -0.086 0.000 0.864 124 S HN 0.662 nan 8.310 nan 0.000 0.471 125 Q N 0.244 119.939 119.800 -0.175 0.000 2.372 125 Q HA 0.684 5.019 4.340 -0.009 0.000 0.273 125 Q C -1.724 174.154 176.000 -0.204 0.000 1.078 125 Q CA -0.540 55.147 55.803 -0.194 0.000 0.806 125 Q CB 2.823 31.488 28.738 -0.121 0.000 1.332 125 Q HN 0.038 nan 8.270 nan 0.000 0.435 126 V N 2.755 122.532 119.914 -0.228 0.000 2.686 126 V HA 0.558 4.672 4.120 -0.009 0.000 0.306 126 V C -0.839 175.207 176.094 -0.080 0.000 1.065 126 V CA -0.560 61.657 62.300 -0.138 0.000 0.894 126 V CB 2.022 33.795 31.823 -0.084 0.000 1.004 126 V HN 0.674 nan 8.190 nan 0.000 0.424 127 I N 3.468 123.962 120.570 -0.127 0.000 2.466 127 I HA 0.753 4.917 4.170 -0.009 0.000 0.289 127 I C 0.081 176.006 176.117 -0.321 0.000 1.026 127 I CA -0.585 60.609 61.300 -0.176 0.000 1.078 127 I CB 2.053 39.969 38.000 -0.139 0.000 1.249 127 I HN 0.728 nan 8.210 nan 0.000 0.429 128 A N 7.378 129.896 122.820 -0.504 0.000 2.324 128 A HA 0.780 5.095 4.320 -0.009 0.000 0.330 128 A C -0.742 176.577 177.584 -0.442 0.000 1.165 128 A CA -0.548 51.105 52.037 -0.640 0.000 0.813 128 A CB 0.995 19.142 19.000 -1.422 0.000 1.197 128 A HN 0.694 nan 8.150 nan 0.000 0.484 129 L N 2.097 123.053 121.223 -0.445 0.000 2.290 129 L HA 0.387 4.721 4.340 -0.009 0.000 0.284 129 L C 0.949 177.604 176.870 -0.358 0.000 1.078 129 L CA -0.134 54.428 54.840 -0.464 0.000 0.815 129 L CB 1.478 43.170 42.059 -0.612 0.000 1.162 129 L HN 0.858 nan 8.230 nan 0.000 0.435 130 S N 1.941 117.439 115.700 -0.337 0.000 2.589 130 S HA 0.664 5.129 4.470 -0.009 0.000 0.272 130 S C -0.295 174.130 174.600 -0.292 0.000 1.096 130 S CA -0.202 57.844 58.200 -0.256 0.000 0.985 130 S CB 1.847 64.935 63.200 -0.187 0.000 1.278 130 S HN 0.708 nan 8.310 nan 0.000 0.528 131 T N -0.627 113.787 114.554 -0.234 0.000 2.893 131 T HA 0.288 4.632 4.350 -0.009 0.000 0.337 131 T C -0.773 173.840 174.700 -0.145 0.000 1.587 131 T CA 0.173 62.164 62.100 -0.180 0.000 1.066 131 T CB 0.815 69.626 68.868 -0.094 0.000 1.414 131 T HN 0.662 nan 8.240 nan 0.000 0.488 132 D N 1.802 122.135 120.400 -0.111 0.000 2.310 132 D HA -0.015 4.619 4.640 -0.009 0.000 0.212 132 D C 1.300 177.559 176.300 -0.068 0.000 0.965 132 D CA 0.906 54.842 54.000 -0.107 0.000 0.879 132 D CB -0.051 40.680 40.800 -0.116 0.000 0.921 132 D HN 0.591 nan 8.370 nan 0.000 0.510 133 K N -0.159 120.210 120.400 -0.052 0.000 2.555 133 K HA 0.189 4.504 4.320 -0.009 0.000 0.193 133 K C 1.600 178.131 176.600 -0.114 0.000 1.032 133 K CA 0.657 56.920 56.287 -0.039 0.000 1.004 133 K CB 0.128 32.668 32.500 0.066 0.000 0.804 133 K HN 0.255 nan 8.250 nan 0.000 0.496 134 A N 0.859 123.588 122.820 -0.152 0.000 2.238 134 A HA 0.275 4.589 4.320 -0.009 0.000 0.210 134 A C 0.780 178.302 177.584 -0.103 0.000 1.179 134 A CA -0.028 51.913 52.037 -0.160 0.000 0.827 134 A CB 0.249 19.138 19.000 -0.186 0.000 0.856 134 A HN 0.187 nan 8.150 nan 0.000 0.488 135 A N 0.679 123.450 122.820 -0.082 0.000 2.260 135 A HA 0.504 4.818 4.320 -0.009 0.000 0.308 135 A C 0.177 177.733 177.584 -0.045 0.000 1.254 135 A CA -0.644 51.357 52.037 -0.060 0.000 0.874 135 A CB -0.166 18.800 19.000 -0.057 0.000 1.153 135 A HN 0.371 nan 8.150 nan 0.000 0.527 136 N N 0.968 119.644 118.700 -0.040 0.000 2.705 136 N HA -0.112 4.623 4.740 -0.009 0.000 0.255 136 N C -2.406 173.085 175.510 -0.033 0.000 1.008 136 N CA 1.144 54.175 53.050 -0.031 0.000 0.742 136 N CB -1.338 37.135 38.487 -0.024 0.000 0.906 136 N HN 0.618 nan 8.380 nan 0.000 0.541 137 P HA 0.063 nan 4.420 nan 0.000 0.269 137 P C 1.132 178.414 177.300 -0.030 0.000 1.215 137 P CA -0.034 63.041 63.100 -0.042 0.000 0.780 137 P CB 0.651 32.313 31.700 -0.064 0.000 0.898 138 I N -1.379 119.178 120.570 -0.021 0.000 4.471 138 I HA 0.197 4.362 4.170 -0.009 0.000 0.326 138 I C 0.117 176.226 176.117 -0.013 0.000 1.300 138 I CA -0.373 60.916 61.300 -0.019 0.000 1.237 138 I CB -0.136 37.853 38.000 -0.018 0.000 1.195 138 I HN 0.137 nan 8.210 nan 0.000 0.427 139 N N 1.489 120.190 118.700 0.001 0.000 2.489 139 N HA 0.265 4.999 4.740 -0.009 0.000 0.284 139 N C 0.501 176.026 175.510 0.025 0.000 1.158 139 N CA -0.822 52.240 53.050 0.020 0.000 0.965 139 N CB 1.683 40.203 38.487 0.055 0.000 1.195 139 N HN 0.148 nan 8.380 nan 0.000 0.506 140 L N 0.728 121.970 121.223 0.032 0.000 2.042 140 L HA -0.143 4.192 4.340 -0.009 0.000 0.210 140 L C 1.965 178.872 176.870 0.063 0.000 1.076 140 L CA 1.619 56.478 54.840 0.032 0.000 0.749 140 L CB -0.809 41.269 42.059 0.032 0.000 0.893 140 L HN 0.753 nan 8.230 nan 0.000 0.432 141 Y N 0.465 120.756 120.300 -0.014 0.000 2.081 141 Y HA -0.220 4.324 4.550 -0.010 0.000 0.280 141 Y C 2.261 178.147 175.900 -0.023 0.000 1.163 141 Y CA 1.932 60.024 58.100 -0.013 0.000 1.135 141 Y CB -1.148 37.303 38.460 -0.014 0.000 0.970 141 Y HN 0.185 nan 8.280 nan 0.000 0.498 142 G N -0.264 108.405 108.800 -0.219 0.000 2.422 142 G HA2 -0.230 3.725 3.960 -0.009 0.000 0.218 142 G HA3 -0.230 3.725 3.960 -0.009 0.000 0.218 142 G C 1.815 176.580 174.900 -0.225 0.000 1.146 142 G CA 1.123 46.027 45.100 -0.327 0.000 0.769 142 G HN 0.694 nan 8.290 nan 0.000 0.547 143 A N 0.887 123.632 122.820 -0.125 0.000 1.902 143 A HA -0.043 4.271 4.320 -0.009 0.000 0.217 143 A C 2.674 180.200 177.584 -0.097 0.000 1.181 143 A CA 2.724 54.708 52.037 -0.089 0.000 0.623 143 A CB -1.110 17.861 19.000 -0.050 0.000 0.818 143 A HN 0.546 nan 8.150 nan 0.000 0.443 144 T N -2.378 112.116 114.554 -0.101 0.000 2.821 144 T HA -0.108 4.236 4.350 -0.009 0.000 0.267 144 T C 1.789 176.424 174.700 -0.109 0.000 1.046 144 T CA 1.405 63.459 62.100 -0.076 0.000 1.139 144 T CB -0.201 68.650 68.868 -0.028 0.000 0.871 144 T HN 0.286 nan 8.240 nan 0.000 0.454 145 K N 0.860 121.127 120.400 -0.222 0.000 2.097 145 K HA 0.143 4.457 4.320 -0.009 0.000 0.205 145 K C 2.219 178.740 176.600 -0.132 0.000 1.050 145 K CA 0.587 56.743 56.287 -0.219 0.000 0.938 145 K CB -0.870 31.379 32.500 -0.418 0.000 0.718 145 K HN 0.331 nan 8.250 nan 0.000 0.442 146 L N 1.277 122.420 121.223 -0.133 0.000 2.046 146 L HA -0.157 4.178 4.340 -0.009 0.000 0.208 146 L C 2.155 178.992 176.870 -0.055 0.000 1.077 146 L CA 1.649 56.437 54.840 -0.088 0.000 0.747 146 L CB -0.900 41.108 42.059 -0.084 0.000 0.896 146 L HN 0.099 nan 8.230 nan 0.000 0.432 147 C N -1.245 118.021 119.300 -0.056 0.000 2.429 147 C HA -0.156 4.299 4.460 -0.009 0.000 0.277 147 C C 3.203 178.173 174.990 -0.034 0.000 1.262 147 C CA 1.225 60.215 59.018 -0.047 0.000 1.733 147 C CB -1.080 26.631 27.740 -0.049 0.000 2.010 147 C HN 0.755 nan 8.230 nan 0.000 0.483 148 S N 0.808 116.506 115.700 -0.004 0.000 2.353 148 S HA -0.209 4.256 4.470 -0.009 0.000 0.222 148 S C 1.510 176.215 174.600 0.176 0.000 1.035 148 S CA 2.199 60.448 58.200 0.081 0.000 1.025 148 S CB -0.490 62.804 63.200 0.157 0.000 0.902 148 S HN 0.559 nan 8.310 nan 0.000 0.440 149 D N 1.139 121.606 120.400 0.112 0.000 2.116 149 D HA -0.087 4.548 4.640 -0.009 0.000 0.193 149 D C 2.143 178.495 176.300 0.086 0.000 0.998 149 D CA 1.026 55.092 54.000 0.109 0.000 0.836 149 D CB -0.259 40.546 40.800 0.009 0.000 0.951 149 D HN 0.349 nan 8.370 nan 0.000 0.449 150 K N 0.381 120.792 120.400 0.019 0.000 2.097 150 K HA -0.059 4.256 4.320 -0.009 0.000 0.206 150 K C 2.423 179.003 176.600 -0.033 0.000 1.049 150 K CA 0.343 56.625 56.287 -0.007 0.000 0.933 150 K CB -0.544 31.938 32.500 -0.031 0.000 0.717 150 K HN 0.267 nan 8.250 nan 0.000 0.442 151 L N -0.522 120.645 121.223 -0.093 0.000 2.027 151 L HA -0.153 4.182 4.340 -0.009 0.000 0.206 151 L C 2.412 179.089 176.870 -0.321 0.000 1.074 151 L CA 1.200 55.895 54.840 -0.241 0.000 0.745 151 L CB -0.470 41.370 42.059 -0.366 0.000 0.898 151 L HN -0.010 nan 8.230 nan 0.000 0.433 152 F N -0.735 119.122 119.950 -0.155 0.000 2.134 152 F HA -0.205 4.317 4.527 -0.009 0.000 0.299 152 F C 2.392 178.137 175.800 -0.091 0.000 1.097 152 F CA 1.267 59.160 58.000 -0.179 0.000 1.264 152 F CB -0.799 38.175 39.000 -0.044 0.000 1.001 152 F HN -0.226 nan 8.300 nan 0.000 0.479 153 V N -1.171 118.845 119.914 0.171 0.000 2.295 153 V HA -0.295 3.820 4.120 -0.009 0.000 0.246 153 V C 2.504 178.754 176.094 0.259 0.000 1.049 153 V CA 2.083 64.510 62.300 0.212 0.000 1.024 153 V CB -0.946 30.971 31.823 0.155 0.000 0.648 153 V HN 0.419 nan 8.190 nan 0.000 0.447 154 S N 0.064 115.844 115.700 0.132 0.000 2.399 154 S HA -0.142 4.322 4.470 -0.009 0.000 0.231 154 S C 2.031 176.661 174.600 0.050 0.000 1.022 154 S CA 1.317 59.607 58.200 0.150 0.000 0.983 154 S CB -0.344 62.872 63.200 0.026 0.000 0.803 154 S HN 0.612 nan 8.310 nan 0.000 0.480 155 A N 1.757 124.471 122.820 -0.176 0.000 2.178 155 A HA -0.042 4.273 4.320 -0.009 0.000 0.218 155 A C 1.803 179.332 177.584 -0.092 0.000 1.157 155 A CA 1.198 53.017 52.037 -0.363 0.000 0.689 155 A CB -0.612 17.702 19.000 -1.144 0.000 0.787 155 A HN 0.670 nan 8.150 nan 0.000 0.465 156 N N 0.359 119.024 118.700 -0.058 0.000 2.571 156 N HA -0.076 4.658 4.740 -0.009 0.000 0.189 156 N C 0.945 176.268 175.510 -0.312 0.000 1.154 156 N CA 0.323 53.246 53.050 -0.211 0.000 0.907 156 N CB -0.193 37.865 38.487 -0.715 0.000 0.977 156 N HN 0.470 nan 8.380 nan 0.000 0.449 157 N N 0.403 119.071 118.700 -0.054 0.000 2.409 157 N HA -0.055 4.679 4.740 -0.009 0.000 0.179 157 N C 0.262 175.844 175.510 0.120 0.000 1.032 157 N CA 0.017 53.127 53.050 0.100 0.000 0.898 157 N CB 0.011 38.630 38.487 0.221 0.000 0.971 157 N HN 0.100 nan 8.380 nan 0.000 0.441 158 F N 1.927 121.871 119.950 -0.009 0.000 2.545 158 F HA 0.066 4.587 4.527 -0.009 0.000 0.348 158 F C 0.167 175.972 175.800 0.009 0.000 1.163 158 F CA 0.262 58.266 58.000 0.007 0.000 1.331 158 F CB 0.556 39.569 39.000 0.021 0.000 1.138 158 F HN -0.249 nan 8.300 nan 0.000 0.602 159 K N 4.361 124.203 120.400 -0.931 0.000 2.814 159 K HA 0.351 4.665 4.320 -0.009 0.000 0.205 159 K C -0.018 176.038 176.600 -0.906 0.000 1.093 159 K CA -0.454 55.437 56.287 -0.660 0.000 1.035 159 K CB 1.076 33.379 32.500 -0.328 0.000 1.220 159 K HN 0.811 nan 8.250 nan 0.000 0.576 160 G N -0.126 108.144 108.800 -0.884 0.000 2.532 160 G HA2 0.083 4.037 3.960 -0.009 0.000 0.291 160 G HA3 0.083 4.037 3.960 -0.009 0.000 0.291 160 G C 0.748 175.554 174.900 -0.156 0.000 1.349 160 G CA -0.538 44.305 45.100 -0.428 0.000 1.038 160 G HN 0.312 nan 8.290 nan 0.000 0.518 161 S N -1.202 114.469 115.700 -0.049 0.000 2.440 161 S HA -0.010 4.454 4.470 -0.009 0.000 0.238 161 S C 1.206 175.791 174.600 -0.025 0.000 1.010 161 S CA 1.337 59.518 58.200 -0.031 0.000 0.972 161 S CB -0.130 63.069 63.200 -0.001 0.000 0.774 161 S HN 0.575 nan 8.310 nan 0.000 0.501 162 S N 0.123 115.819 115.700 -0.006 0.000 2.548 162 S HA 0.448 4.913 4.470 -0.009 0.000 0.286 162 S C -1.399 173.201 174.600 0.000 0.000 1.098 162 S CA -0.859 57.339 58.200 -0.004 0.000 0.930 162 S CB 1.285 64.491 63.200 0.009 0.000 1.070 162 S HN 0.237 nan 8.310 nan 0.000 0.480 163 Q N 1.811 121.599 119.800 -0.020 0.000 2.256 163 Q HA 0.481 4.816 4.340 -0.009 0.000 0.254 163 Q C -0.812 175.167 176.000 -0.036 0.000 0.916 163 Q CA -0.360 55.430 55.803 -0.021 0.000 0.932 163 Q CB 1.701 30.416 28.738 -0.039 0.000 1.207 163 Q HN 0.545 nan 8.270 nan 0.000 0.426 164 T N 2.872 117.408 114.554 -0.031 0.000 2.824 164 T HA 0.297 4.641 4.350 -0.009 0.000 0.282 164 T C -0.725 173.800 174.700 -0.291 0.000 0.993 164 T CA -0.766 61.212 62.100 -0.204 0.000 0.967 164 T CB 1.101 69.808 68.868 -0.268 0.000 0.960 164 T HN 0.422 nan 8.240 nan 0.000 0.441 165 Q N 2.087 121.676 119.800 -0.353 0.000 2.256 165 Q HA 0.572 4.907 4.340 -0.009 0.000 0.257 165 Q C -1.251 174.522 176.000 -0.377 0.000 0.936 165 Q CA -0.533 55.139 55.803 -0.220 0.000 0.903 165 Q CB 1.533 30.215 28.738 -0.093 0.000 1.263 165 Q HN 0.547 nan 8.270 nan 0.000 0.440 166 F N 0.565 120.544 119.950 0.048 0.000 2.507 166 F HA 0.431 4.952 4.527 -0.009 0.000 0.328 166 F C 0.038 175.891 175.800 0.088 0.000 1.136 166 F CA -0.480 57.578 58.000 0.096 0.000 0.930 166 F CB 2.035 41.142 39.000 0.180 0.000 1.166 166 F HN 0.375 nan 8.300 nan 0.000 0.436 167 S N 1.439 117.262 115.700 0.204 0.000 2.667 167 S HA 0.862 5.327 4.470 -0.009 0.000 0.292 167 S C -1.099 173.526 174.600 0.041 0.000 1.126 167 S CA -0.802 57.481 58.200 0.140 0.000 0.881 167 S CB 2.523 65.858 63.200 0.225 0.000 1.132 167 S HN 0.240 nan 8.310 nan 0.000 0.492 168 V N 1.442 121.370 119.914 0.023 0.000 2.735 168 V HA 0.594 4.708 4.120 -0.009 0.000 0.310 168 V C -0.942 175.183 176.094 0.053 0.000 1.061 168 V CA -0.658 61.615 62.300 -0.044 0.000 0.913 168 V CB 1.958 33.746 31.823 -0.057 0.000 1.005 168 V HN 0.630 nan 8.190 nan 0.000 0.428 169 V N 4.642 124.547 119.914 -0.015 0.000 2.409 169 V HA 0.556 4.670 4.120 -0.009 0.000 0.291 169 V C -0.044 175.995 176.094 -0.092 0.000 1.020 169 V CA -0.579 61.770 62.300 0.082 0.000 0.848 169 V CB 1.653 33.517 31.823 0.068 0.000 0.990 169 V HN 0.857 nan 8.190 nan 0.000 0.430 170 R N 5.209 125.720 120.500 0.019 0.000 2.393 170 R HA 0.637 4.972 4.340 -0.009 0.000 0.315 170 R C -1.583 174.691 176.300 -0.044 0.000 0.952 170 R CA -0.370 55.655 56.100 -0.124 0.000 0.842 170 R CB 1.383 31.644 30.300 -0.065 0.000 1.163 170 R HN 0.735 nan 8.270 nan 0.000 0.450 171 Y N 0.916 121.189 120.300 -0.045 0.000 2.715 171 Y HA 0.738 5.282 4.550 -0.010 0.000 0.331 171 Y C 0.093 175.904 175.900 -0.149 0.000 1.197 171 Y CA -1.146 56.884 58.100 -0.117 0.000 1.079 171 Y CB 0.209 38.627 38.460 -0.071 0.000 1.298 171 Y HN 0.539 nan 8.280 nan 0.000 0.477 172 G N 0.132 108.998 108.800 0.111 0.000 2.485 172 G HA2 0.176 4.130 3.960 -0.009 0.000 0.260 172 G HA3 0.176 4.130 3.960 -0.009 0.000 0.260 172 G C -0.578 174.344 174.900 0.038 0.000 1.459 172 G CA -1.202 43.907 45.100 0.014 0.000 1.060 172 G HN 0.757 nan 8.290 nan 0.000 0.546 173 N N -0.959 117.610 118.700 -0.218 0.000 2.454 173 N HA 0.133 4.867 4.740 -0.009 0.000 0.254 173 N C -0.654 174.835 175.510 -0.036 0.000 1.228 173 N CA -0.086 52.788 53.050 -0.293 0.000 0.900 173 N CB 1.378 39.302 38.487 -0.937 0.000 1.089 173 N HN 0.027 nan 8.380 nan 0.000 0.449 174 V N 2.949 122.939 119.914 0.126 0.000 2.383 174 V HA 0.085 4.199 4.120 -0.009 0.000 0.275 174 V C 0.477 176.774 176.094 0.339 0.000 1.036 174 V CA -0.746 61.681 62.300 0.212 0.000 0.889 174 V CB 1.500 33.438 31.823 0.193 0.000 0.985 174 V HN 0.355 nan 8.190 nan 0.000 0.459 175 V N 5.157 125.302 119.914 0.385 0.000 2.509 175 V HA 0.293 4.408 4.120 -0.009 0.000 0.297 175 V C 1.475 177.657 176.094 0.146 0.000 1.014 175 V CA 1.347 63.805 62.300 0.263 0.000 1.127 175 V CB 0.063 31.941 31.823 0.093 0.000 0.925 175 V HN 1.306 nan 8.190 nan 0.000 0.480 176 G N 3.557 112.428 108.800 0.117 0.000 2.160 176 G HA2 -0.266 3.689 3.960 -0.009 0.000 0.251 176 G HA3 -0.266 3.689 3.960 -0.009 0.000 0.251 176 G C 0.407 175.368 174.900 0.102 0.000 1.008 176 G CA 0.365 45.517 45.100 0.085 0.000 0.724 176 G HN 1.027 nan 8.290 nan 0.000 0.514 177 S N -0.766 115.008 115.700 0.124 0.000 2.568 177 S HA 0.340 4.805 4.470 -0.009 0.000 0.282 177 S C 1.105 175.755 174.600 0.082 0.000 1.338 177 S CA -0.063 58.201 58.200 0.108 0.000 1.045 177 S CB 0.407 63.668 63.200 0.101 0.000 0.873 177 S HN 0.624 nan 8.310 nan 0.000 0.516 178 R N 2.120 122.670 120.500 0.083 0.000 2.488 178 R HA 0.222 4.556 4.340 -0.009 0.000 0.317 178 R C 1.403 177.745 176.300 0.070 0.000 0.941 178 R CA 1.271 57.421 56.100 0.084 0.000 1.076 178 R CB -0.734 29.622 30.300 0.093 0.000 0.917 178 R HN 1.041 nan 8.270 nan 0.000 0.407 179 G N 2.625 111.483 108.800 0.097 0.000 2.162 179 G HA2 -0.340 3.614 3.960 -0.009 0.000 0.260 179 G HA3 -0.340 3.614 3.960 -0.009 0.000 0.260 179 G C 0.105 175.033 174.900 0.046 0.000 0.976 179 G CA 0.453 45.629 45.100 0.127 0.000 0.655 179 G HN 0.776 nan 8.290 nan 0.000 0.533 180 S N -1.497 114.219 115.700 0.026 0.000 2.652 180 S HA 0.632 5.097 4.470 -0.009 0.000 0.267 180 S C 1.483 176.098 174.600 0.024 0.000 1.201 180 S CA 0.264 58.466 58.200 0.003 0.000 0.996 180 S CB 1.679 64.910 63.200 0.051 0.000 1.054 180 S HN 1.130 nan 8.310 nan 0.000 0.561 181 V N 0.435 120.343 119.914 -0.010 0.000 2.453 181 V HA -0.079 4.035 4.120 -0.009 0.000 0.247 181 V C 2.194 178.161 176.094 -0.212 0.000 1.048 181 V CA 1.788 64.009 62.300 -0.132 0.000 1.049 181 V CB -0.669 31.001 31.823 -0.255 0.000 0.672 181 V HN 0.733 nan 8.190 nan 0.000 0.457 182 V N 0.933 120.781 119.914 -0.110 0.000 2.255 182 V HA -0.171 3.944 4.120 -0.009 0.000 0.247 182 V C 0.237 176.348 176.094 0.028 0.000 1.051 182 V CA 2.929 65.174 62.300 -0.092 0.000 1.018 182 V CB -2.011 29.774 31.823 -0.063 0.000 0.641 182 V HN 0.510 nan 8.190 nan 0.000 0.445 183 P HA -0.168 nan 4.420 nan 0.000 0.218 183 P C 1.687 179.098 177.300 0.185 0.000 1.148 183 P CA 1.312 64.481 63.100 0.116 0.000 0.822 183 P CB -0.125 31.645 31.700 0.118 0.000 0.784 184 F N -0.352 119.632 119.950 0.056 0.000 2.069 184 F HA -0.210 4.311 4.527 -0.010 0.000 0.298 184 F C 1.955 177.929 175.800 0.291 0.000 1.113 184 F CA 1.551 59.632 58.000 0.135 0.000 1.214 184 F CB -0.957 38.107 39.000 0.107 0.000 0.978 184 F HN -0.205 nan 8.300 nan 0.000 0.474 185 F N 1.101 121.026 119.950 -0.042 0.000 2.134 185 F HA -0.122 4.398 4.527 -0.011 0.000 0.299 185 F C 2.354 178.076 175.800 -0.130 0.000 1.097 185 F CA 1.276 59.182 58.000 -0.156 0.000 1.264 185 F CB -1.456 37.531 39.000 -0.022 0.000 1.001 185 F HN -0.001 nan 8.300 nan 0.000 0.479 186 K N 0.242 120.731 120.400 0.149 0.000 2.113 186 K HA -0.237 4.078 4.320 -0.009 0.000 0.208 186 K C 2.141 178.751 176.600 0.016 0.000 1.047 186 K CA 1.616 57.942 56.287 0.064 0.000 0.928 186 K CB -0.227 32.309 32.500 0.059 0.000 0.716 186 K HN 0.188 nan 8.250 nan 0.000 0.446 187 K N 1.357 121.761 120.400 0.007 0.000 2.025 187 K HA -0.093 4.221 4.320 -0.009 0.000 0.207 187 K C 2.095 178.646 176.600 -0.081 0.000 1.049 187 K CA 0.903 57.178 56.287 -0.021 0.000 0.933 187 K CB -0.023 32.483 32.500 0.009 0.000 0.714 187 K HN 0.044 nan 8.250 nan 0.000 0.438 188 L N 0.868 121.985 121.223 -0.177 0.000 2.042 188 L HA -0.181 4.154 4.340 -0.009 0.000 0.210 188 L C 2.350 179.138 176.870 -0.137 0.000 1.076 188 L CA 0.900 55.611 54.840 -0.215 0.000 0.749 188 L CB -0.368 41.468 42.059 -0.372 0.000 0.893 188 L HN 0.045 nan 8.230 nan 0.000 0.432 189 V N -0.556 119.294 119.914 -0.107 0.000 2.667 189 V HA -0.263 3.852 4.120 -0.009 0.000 0.252 189 V C 2.379 178.443 176.094 -0.049 0.000 1.065 189 V CA 1.609 63.864 62.300 -0.075 0.000 1.083 189 V CB -0.439 31.353 31.823 -0.051 0.000 0.692 189 V HN 0.526 nan 8.190 nan 0.000 0.468 190 Q N 0.058 119.835 119.800 -0.039 0.000 2.123 190 Q HA -0.154 4.181 4.340 -0.009 0.000 0.199 190 Q C 2.095 178.080 176.000 -0.026 0.000 0.966 190 Q CA 1.352 57.140 55.803 -0.024 0.000 0.845 190 Q CB 0.058 28.789 28.738 -0.012 0.000 0.907 190 Q HN 0.678 nan 8.270 nan 0.000 0.439 191 N N 0.365 119.043 118.700 -0.036 0.000 2.081 191 N HA -0.086 4.649 4.740 -0.009 0.000 0.191 191 N C 1.050 176.540 175.510 -0.033 0.000 1.053 191 N CA 1.570 54.601 53.050 -0.031 0.000 0.846 191 N CB 0.068 38.533 38.487 -0.036 0.000 1.032 191 N HN 0.211 nan 8.380 nan 0.000 0.431 192 K N -1.424 118.949 120.400 -0.045 0.000 2.705 192 K HA 0.328 4.642 4.320 -0.009 0.000 0.197 192 K C -0.385 176.183 176.600 -0.054 0.000 1.624 192 K CA 0.497 56.759 56.287 -0.042 0.000 1.197 192 K CB 1.224 33.702 32.500 -0.036 0.000 1.603 192 K HN 0.098 nan 8.250 nan 0.000 0.597 193 A N 2.064 124.838 122.820 -0.076 0.000 2.475 193 A HA -0.185 4.130 4.320 -0.009 0.000 0.295 193 A C 1.082 178.616 177.584 -0.083 0.000 1.457 193 A CA 0.869 52.849 52.037 -0.096 0.000 0.734 193 A CB -2.359 16.590 19.000 -0.084 0.000 1.118 193 A HN 0.503 nan 8.150 nan 0.000 0.400 194 S N -1.033 114.620 115.700 -0.079 0.000 2.421 194 S HA 0.359 4.824 4.470 -0.009 0.000 0.224 194 S C 0.544 175.102 174.600 -0.069 0.000 1.035 194 S CA 0.925 59.088 58.200 -0.061 0.000 0.953 194 S CB 0.276 63.449 63.200 -0.045 0.000 0.810 194 S HN 1.228 nan 8.310 nan 0.000 0.497 195 E N -0.327 119.818 120.200 -0.091 0.000 2.397 195 E HA 0.413 4.758 4.350 -0.009 0.000 0.293 195 E C -1.791 174.722 176.600 -0.145 0.000 0.930 195 E CA -0.457 55.885 56.400 -0.095 0.000 0.793 195 E CB 1.451 31.118 29.700 -0.055 0.000 1.259 195 E HN 0.341 nan 8.360 nan 0.000 0.406 196 I N 5.247 125.695 120.570 -0.204 0.000 2.342 196 I HA 0.286 4.450 4.170 -0.009 0.000 0.291 196 I C -2.138 173.860 176.117 -0.197 0.000 1.010 196 I CA -2.178 58.909 61.300 -0.355 0.000 1.308 196 I CB 1.103 38.755 38.000 -0.580 0.000 1.400 196 I HN 0.299 nan 8.210 nan 0.000 0.488 197 P HA 0.124 nan 4.420 nan 0.000 0.266 197 P C -0.917 176.515 177.300 0.219 0.000 1.215 197 P CA 0.215 63.407 63.100 0.154 0.000 0.763 197 P CB 0.316 32.245 31.700 0.382 0.000 0.806 198 I N 3.281 123.945 120.570 0.157 0.000 2.439 198 I HA 0.107 4.272 4.170 -0.009 0.000 0.283 198 I C 1.713 177.908 176.117 0.131 0.000 1.023 198 I CA -0.337 61.065 61.300 0.170 0.000 1.100 198 I CB 1.194 39.262 38.000 0.114 0.000 1.238 198 I HN 0.350 nan 8.210 nan 0.000 0.445 199 T N 2.173 116.809 114.554 0.136 0.000 2.614 199 T HA -0.103 4.241 4.350 -0.009 0.000 0.263 199 T C 0.465 175.204 174.700 0.066 0.000 1.055 199 T CA 1.076 63.230 62.100 0.090 0.000 1.162 199 T CB 0.074 68.988 68.868 0.076 0.000 0.863 199 T HN 0.513 nan 8.240 nan 0.000 0.414 200 D N -1.534 118.905 120.400 0.066 0.000 2.756 200 D HA 0.466 5.101 4.640 -0.009 0.000 0.226 200 D C 0.677 177.015 176.300 0.063 0.000 1.186 200 D CA -0.707 53.321 54.000 0.047 0.000 0.845 200 D CB 1.371 42.181 40.800 0.016 0.000 1.610 200 D HN 0.139 nan 8.370 nan 0.000 0.465 201 I N 1.475 122.079 120.570 0.057 0.000 2.546 201 I HA -0.072 4.093 4.170 -0.009 0.000 0.255 201 I C 1.916 178.081 176.117 0.081 0.000 1.163 201 I CA 0.593 61.934 61.300 0.068 0.000 1.457 201 I CB -0.133 37.899 38.000 0.053 0.000 1.092 201 I HN 0.289 nan 8.210 nan 0.000 0.434 202 R N 0.067 120.607 120.500 0.068 0.000 2.299 202 R HA 0.080 4.414 4.340 -0.009 0.000 0.197 202 R C 0.697 177.058 176.300 0.102 0.000 0.971 202 R CA -0.112 56.047 56.100 0.098 0.000 1.030 202 R CB -0.109 30.233 30.300 0.069 0.000 0.932 202 R HN 0.142 nan 8.270 nan 0.000 0.477 203 M N 2.209 121.844 119.600 0.058 0.000 2.336 203 M HA -0.074 4.400 4.480 -0.009 0.000 0.371 203 M C -0.050 176.346 176.300 0.160 0.000 1.542 203 M CA 0.719 56.051 55.300 0.054 0.000 0.959 203 M CB 0.300 32.946 32.600 0.077 0.000 2.033 203 M HN 0.117 nan 8.290 nan 0.000 0.472 204 T N 4.379 119.038 114.554 0.176 0.000 2.906 204 T HA 0.919 5.264 4.350 -0.009 0.000 0.295 204 T C -0.508 174.224 174.700 0.055 0.000 1.061 204 T CA -1.212 61.026 62.100 0.229 0.000 1.000 204 T CB 2.043 71.129 68.868 0.365 0.000 1.103 204 T HN 0.644 nan 8.240 nan 0.000 0.486 205 R N 0.653 121.121 120.500 -0.053 0.000 2.710 205 R HA 0.447 4.782 4.340 -0.009 0.000 0.270 205 R C -1.446 174.538 176.300 -0.527 0.000 1.021 205 R CA -0.759 55.149 56.100 -0.320 0.000 0.889 205 R CB 1.536 31.556 30.300 -0.467 0.000 1.243 205 R HN 0.671 nan 8.270 nan 0.000 0.464 206 F N 0.176 119.820 119.950 -0.509 0.000 2.389 206 F HA 0.360 4.883 4.527 -0.006 0.000 0.337 206 F C -0.009 175.434 175.800 -0.594 0.000 1.112 206 F CA 0.285 58.037 58.000 -0.414 0.000 1.192 206 F CB 0.857 39.667 39.000 -0.316 0.000 1.185 206 F HN 0.266 nan 8.300 nan 0.000 0.552 207 W N 4.863 126.234 121.300 0.118 0.000 2.839 207 W HA 0.680 5.332 4.660 -0.012 0.000 0.334 207 W C -1.039 175.493 176.519 0.022 0.000 1.064 207 W CA -0.527 56.852 57.345 0.056 0.000 1.236 207 W CB 1.712 31.188 29.460 0.028 0.000 1.405 207 W HN 0.215 nan 8.180 nan 0.000 0.478 208 I N 2.674 123.378 120.570 0.224 0.000 2.769 208 I HA 0.532 4.697 4.170 -0.009 0.000 0.298 208 I C 0.125 176.275 176.117 0.055 0.000 1.128 208 I CA -0.632 60.695 61.300 0.044 0.000 1.031 208 I CB 2.122 40.013 38.000 -0.182 0.000 1.235 208 I HN 0.448 nan 8.210 nan 0.000 0.423 209 T N 3.086 117.649 114.554 0.015 0.000 2.874 209 T HA 0.224 4.569 4.350 -0.009 0.000 0.281 209 T C 0.923 175.619 174.700 -0.007 0.000 0.994 209 T CA -0.632 61.485 62.100 0.028 0.000 1.015 209 T CB 1.433 70.314 68.868 0.022 0.000 1.028 209 T HN 0.529 nan 8.240 nan 0.000 0.523 210 L N 0.936 122.176 121.223 0.029 0.000 2.012 210 L HA -0.011 4.324 4.340 -0.009 0.000 0.210 210 L C 2.309 179.182 176.870 0.005 0.000 1.073 210 L CA 2.128 56.991 54.840 0.038 0.000 0.748 210 L CB -1.256 40.834 42.059 0.052 0.000 0.891 210 L HN 1.003 nan 8.230 nan 0.000 0.431 211 D N -1.018 119.381 120.400 -0.003 0.000 2.117 211 D HA -0.206 4.429 4.640 -0.009 0.000 0.197 211 D C 1.988 178.289 176.300 0.001 0.000 0.987 211 D CA 1.436 55.430 54.000 -0.010 0.000 0.829 211 D CB 0.062 40.856 40.800 -0.009 0.000 0.961 211 D HN 0.490 nan 8.370 nan 0.000 0.460 212 E N -0.420 119.776 120.200 -0.008 0.000 2.077 212 E HA -0.075 4.269 4.350 -0.009 0.000 0.193 212 E C 2.211 178.817 176.600 0.009 0.000 0.989 212 E CA 0.934 57.330 56.400 -0.007 0.000 0.800 212 E CB -0.289 29.385 29.700 -0.043 0.000 0.746 212 E HN 0.420 nan 8.360 nan 0.000 0.452 213 G N 1.024 109.778 108.800 -0.076 0.000 2.421 213 G HA2 -0.233 3.721 3.960 -0.009 0.000 0.216 213 G HA3 -0.233 3.721 3.960 -0.009 0.000 0.216 213 G C 1.764 176.885 174.900 0.369 0.000 1.171 213 G CA 0.700 45.769 45.100 -0.052 0.000 0.775 213 G HN 0.115 nan 8.290 nan 0.000 0.543 214 V N 1.165 121.214 119.914 0.225 0.000 2.295 214 V HA -0.191 3.923 4.120 -0.009 0.000 0.246 214 V C 3.153 179.359 176.094 0.187 0.000 1.049 214 V CA 2.305 64.704 62.300 0.166 0.000 1.024 214 V CB -0.551 31.213 31.823 -0.099 0.000 0.648 214 V HN 0.369 nan 8.190 nan 0.000 0.447 215 S N -0.429 115.336 115.700 0.108 0.000 2.382 215 S HA -0.173 4.292 4.470 -0.009 0.000 0.228 215 S C 1.780 176.448 174.600 0.113 0.000 1.027 215 S CA 1.602 59.844 58.200 0.070 0.000 0.991 215 S CB -0.450 62.777 63.200 0.046 0.000 0.823 215 S HN 0.568 nan 8.310 nan 0.000 0.469 216 F N 2.484 122.447 119.950 0.022 0.000 2.134 216 F HA -0.099 4.423 4.527 -0.008 0.000 0.299 216 F C 2.160 177.941 175.800 -0.030 0.000 1.097 216 F CA 0.752 58.741 58.000 -0.019 0.000 1.264 216 F CB -0.619 38.411 39.000 0.049 0.000 1.001 216 F HN -0.043 nan 8.300 nan 0.000 0.479 217 V N 0.173 120.168 119.914 0.136 0.000 2.295 217 V HA -0.302 3.812 4.120 -0.009 0.000 0.246 217 V C 2.527 178.593 176.094 -0.046 0.000 1.049 217 V CA 1.373 63.705 62.300 0.052 0.000 1.024 217 V CB -0.753 31.303 31.823 0.388 0.000 0.648 217 V HN 0.265 nan 8.190 nan 0.000 0.447 218 L N -0.041 121.219 121.223 0.062 0.000 2.042 218 L HA -0.196 4.139 4.340 -0.009 0.000 0.210 218 L C 2.393 179.157 176.870 -0.177 0.000 1.076 218 L CA 2.069 56.900 54.840 -0.015 0.000 0.749 218 L CB -1.300 40.736 42.059 -0.039 0.000 0.893 218 L HN 0.384 nan 8.230 nan 0.000 0.432 219 K N -0.738 119.506 120.400 -0.259 0.000 2.148 219 K HA -0.099 4.216 4.320 -0.009 0.000 0.204 219 K C 2.179 178.423 176.600 -0.594 0.000 1.050 219 K CA 1.130 57.200 56.287 -0.362 0.000 0.942 219 K CB 0.210 32.510 32.500 -0.333 0.000 0.724 219 K HN 0.145 nan 8.250 nan 0.000 0.446 220 S N 1.277 116.476 115.700 -0.836 0.000 2.382 220 S HA -0.116 4.348 4.470 -0.009 0.000 0.228 220 S C 1.743 175.922 174.600 -0.702 0.000 1.027 220 S CA 0.951 58.422 58.200 -1.215 0.000 0.991 220 S CB -0.163 62.224 63.200 -1.355 0.000 0.823 220 S HN 0.264 nan 8.310 nan 0.000 0.469 221 L N 1.038 122.018 121.223 -0.405 0.000 2.046 221 L HA -0.144 4.190 4.340 -0.009 0.000 0.208 221 L C 2.268 179.001 176.870 -0.228 0.000 1.077 221 L CA 1.294 55.994 54.840 -0.233 0.000 0.747 221 L CB -0.355 41.627 42.059 -0.128 0.000 0.896 221 L HN 0.278 nan 8.230 nan 0.000 0.432 222 K N -0.082 120.162 120.400 -0.259 0.000 2.288 222 K HA -0.103 4.212 4.320 -0.009 0.000 0.201 222 K C 1.700 178.148 176.600 -0.254 0.000 1.048 222 K CA 0.901 57.056 56.287 -0.220 0.000 0.956 222 K CB 0.055 32.438 32.500 -0.195 0.000 0.746 222 K HN 0.450 nan 8.250 nan 0.000 0.461 223 R N 0.749 121.043 120.500 -0.343 0.000 2.476 223 R HA 0.206 4.541 4.340 -0.009 0.000 0.276 223 R C 0.713 176.815 176.300 -0.330 0.000 0.941 223 R CA -0.196 55.704 56.100 -0.333 0.000 1.088 223 R CB -0.249 29.847 30.300 -0.340 0.000 1.216 223 R HN 0.089 nan 8.270 nan 0.000 0.533 224 M N 0.553 120.016 119.600 -0.229 0.000 2.243 224 M HA 0.215 4.690 4.480 -0.009 0.000 0.341 224 M C -0.181 176.016 176.300 -0.171 0.000 1.130 224 M CA 0.307 55.608 55.300 0.002 0.000 1.162 224 M CB 0.698 33.395 32.600 0.162 0.000 1.497 224 M HN -0.034 nan 8.290 nan 0.000 0.456 225 H N 1.556 120.738 119.070 0.187 0.000 2.729 225 H HA 0.360 4.910 4.556 -0.009 0.000 0.263 225 H C 0.628 176.020 175.328 0.106 0.000 0.961 225 H CA 0.759 56.861 56.048 0.089 0.000 1.217 225 H CB 0.786 30.555 29.762 0.012 0.000 1.447 225 H HN 1.048 nan 8.280 nan 0.000 0.496 226 G N -0.531 108.440 108.800 0.285 0.000 3.233 226 G HA2 0.185 4.140 3.960 -0.009 0.000 0.686 226 G HA3 0.185 4.140 3.960 -0.009 0.000 0.686 226 G C 0.632 175.726 174.900 0.324 0.000 1.153 226 G CA -0.023 45.207 45.100 0.217 0.000 0.853 226 G HN 0.681 nan 8.290 nan 0.000 0.582 227 G N 0.894 109.854 108.800 0.266 0.000 2.253 227 G HA2 -0.029 3.925 3.960 -0.009 0.000 0.209 227 G HA3 -0.029 3.925 3.960 -0.009 0.000 0.209 227 G C 0.225 175.148 174.900 0.038 0.000 0.997 227 G CA 0.802 46.091 45.100 0.314 0.000 0.640 227 G HN 1.332 nan 8.290 nan 0.000 0.496 228 E N 0.100 120.232 120.200 -0.112 0.000 2.373 228 E HA 0.656 5.001 4.350 -0.009 0.000 0.263 228 E C 0.275 176.617 176.600 -0.431 0.000 1.073 228 E CA -0.084 56.026 56.400 -0.483 0.000 0.894 228 E CB 1.383 30.509 29.700 -0.956 0.000 1.008 228 E HN 0.325 nan 8.360 nan 0.000 0.420 229 I N 3.060 123.387 120.570 -0.405 0.000 2.405 229 I HA 0.223 4.387 4.170 -0.009 0.000 0.280 229 I C -0.883 175.137 176.117 -0.162 0.000 1.027 229 I CA -0.530 60.654 61.300 -0.195 0.000 1.161 229 I CB 0.374 38.319 38.000 -0.092 0.000 1.300 229 I HN 0.355 nan 8.210 nan 0.000 0.463 230 F N 5.771 125.785 119.950 0.108 0.000 2.427 230 F HA 0.370 4.891 4.527 -0.010 0.000 0.352 230 F C 0.316 176.377 175.800 0.436 0.000 1.100 230 F CA -0.487 57.664 58.000 0.252 0.000 1.191 230 F CB 1.151 40.158 39.000 0.011 0.000 1.128 230 F HN 0.030 nan 8.300 nan 0.000 0.533 231 V N 5.257 125.602 119.914 0.719 0.000 2.483 231 V HA 0.397 4.512 4.120 -0.009 0.000 0.297 231 V C -2.250 174.119 176.094 0.460 0.000 1.027 231 V CA -1.830 60.779 62.300 0.514 0.000 0.855 231 V CB 1.962 34.036 31.823 0.419 0.000 0.995 231 V HN 0.511 nan 8.190 nan 0.000 0.424 232 P HA 0.369 nan 4.420 nan 0.000 0.286 232 P C -1.069 176.285 177.300 0.089 0.000 1.261 232 P CA -0.812 62.075 63.100 -0.355 0.000 0.821 232 P CB 1.373 32.385 31.700 -1.148 0.000 1.013 233 K N 3.277 123.756 120.400 0.133 0.000 2.316 233 K HA 0.382 4.696 4.320 -0.009 0.000 0.289 233 K C 0.407 177.131 176.600 0.207 0.000 1.070 233 K CA -0.166 56.288 56.287 0.279 0.000 0.928 233 K CB -0.090 32.497 32.500 0.145 0.000 1.039 233 K HN 0.498 nan 8.250 nan 0.000 0.480 234 I N 0.053 120.796 120.570 0.288 0.000 2.934 234 I HA 0.586 4.750 4.170 -0.009 0.000 0.306 234 I C -2.882 173.375 176.117 0.234 0.000 1.110 234 I CA -3.448 57.968 61.300 0.194 0.000 1.019 234 I CB 2.212 40.282 38.000 0.116 0.000 1.227 234 I HN 0.232 nan 8.210 nan 0.000 0.434 235 P HA 0.282 nan 4.420 nan 0.000 0.274 235 P C -1.022 176.250 177.300 -0.046 0.000 1.246 235 P CA -0.213 62.916 63.100 0.048 0.000 0.795 235 P CB 0.878 32.637 31.700 0.099 0.000 1.006 236 S N 0.799 116.271 115.700 -0.380 0.000 2.536 236 S HA 0.762 5.227 4.470 -0.009 0.000 0.298 236 S C -0.633 173.890 174.600 -0.128 0.000 1.083 236 S CA -0.592 57.256 58.200 -0.587 0.000 0.995 236 S CB 1.031 63.322 63.200 -1.514 0.000 1.058 236 S HN 0.455 nan 8.310 nan 0.000 0.488 237 M N 2.339 122.096 119.600 0.262 0.000 2.378 237 M HA 0.441 4.916 4.480 -0.009 0.000 0.289 237 M C -1.390 175.207 176.300 0.495 0.000 1.136 237 M CA -0.574 55.017 55.300 0.485 0.000 0.917 237 M CB 1.810 34.594 32.600 0.307 0.000 1.669 237 M HN 0.603 nan 8.290 nan 0.000 0.461 238 K N 3.275 123.948 120.400 0.455 0.000 2.298 238 K HA 0.195 4.509 4.320 -0.009 0.000 0.280 238 K C 0.790 177.552 176.600 0.269 0.000 1.032 238 K CA -0.508 55.983 56.287 0.340 0.000 0.958 238 K CB 0.882 33.523 32.500 0.235 0.000 0.978 238 K HN 0.817 nan 8.250 nan 0.000 0.472 239 M N 2.397 122.153 119.600 0.260 0.000 2.267 239 M HA -0.136 4.339 4.480 -0.009 0.000 0.263 239 M C 1.894 178.320 176.300 0.211 0.000 1.063 239 M CA 1.807 57.256 55.300 0.248 0.000 1.090 239 M CB -1.303 31.438 32.600 0.234 0.000 1.392 239 M HN 0.846 nan 8.290 nan 0.000 0.422 240 T N -2.143 112.510 114.554 0.165 0.000 2.812 240 T HA -0.108 4.236 4.350 -0.009 0.000 0.264 240 T C 1.419 176.182 174.700 0.104 0.000 1.042 240 T CA 1.296 63.470 62.100 0.123 0.000 1.140 240 T CB -0.375 68.546 68.868 0.089 0.000 0.870 240 T HN 0.255 nan 8.240 nan 0.000 0.445 241 D N 1.055 121.516 120.400 0.102 0.000 2.219 241 D HA 0.031 4.665 4.640 -0.009 0.000 0.205 241 D C 1.988 178.329 176.300 0.067 0.000 0.970 241 D CA 0.434 54.478 54.000 0.074 0.000 0.851 241 D CB -0.249 40.596 40.800 0.076 0.000 0.943 241 D HN 0.285 nan 8.370 nan 0.000 0.488 242 L N 1.084 122.361 121.223 0.090 0.000 2.056 242 L HA -0.053 4.281 4.340 -0.009 0.000 0.207 242 L C 2.210 179.160 176.870 0.133 0.000 1.078 242 L CA 1.526 56.397 54.840 0.052 0.000 0.749 242 L CB -0.558 41.528 42.059 0.044 0.000 0.901 242 L HN -0.051 nan 8.230 nan 0.000 0.433 243 A N 0.472 123.420 122.820 0.212 0.000 1.858 243 A HA -0.258 4.056 4.320 -0.009 0.000 0.216 243 A C 2.251 179.875 177.584 0.065 0.000 1.190 243 A CA 2.072 54.227 52.037 0.197 0.000 0.617 243 A CB -0.738 18.333 19.000 0.119 0.000 0.827 243 A HN 0.630 nan 8.150 nan 0.000 0.443 244 K N -0.290 120.136 120.400 0.043 0.000 2.211 244 K HA 0.006 4.320 4.320 -0.009 0.000 0.204 244 K C 1.854 178.462 176.600 0.013 0.000 1.047 244 K CA 1.462 57.757 56.287 0.014 0.000 0.935 244 K CB -0.424 32.085 32.500 0.015 0.000 0.728 244 K HN 0.292 nan 8.250 nan 0.000 0.452 245 A N 1.694 124.529 122.820 0.025 0.000 1.930 245 A HA 0.082 4.397 4.320 -0.009 0.000 0.215 245 A C 2.025 179.619 177.584 0.016 0.000 1.176 245 A CA 0.677 52.721 52.037 0.012 0.000 0.632 245 A CB -0.296 18.702 19.000 -0.003 0.000 0.819 245 A HN 0.283 nan 8.150 nan 0.000 0.445 246 L N -1.266 119.985 121.223 0.047 0.000 2.591 246 L HA 0.326 4.661 4.340 -0.009 0.000 0.228 246 L C 0.628 177.511 176.870 0.022 0.000 1.133 246 L CA 0.517 55.393 54.840 0.060 0.000 0.880 246 L CB 0.036 42.193 42.059 0.164 0.000 1.033 246 L HN 0.399 nan 8.230 nan 0.000 0.450 247 A N -1.136 121.681 122.820 -0.005 0.000 2.503 247 A HA 0.362 4.676 4.320 -0.009 0.000 0.275 247 A C -2.283 175.280 177.584 -0.035 0.000 1.339 247 A CA -0.583 51.431 52.037 -0.037 0.000 0.984 247 A CB 0.004 18.953 19.000 -0.086 0.000 1.382 247 A HN -0.073 nan 8.150 nan 0.000 0.609 248 P HA -0.178 nan 4.420 nan 0.000 0.213 248 P C 0.520 177.805 177.300 -0.023 0.000 1.176 248 P CA 1.766 64.856 63.100 -0.018 0.000 0.919 248 P CB 0.021 31.713 31.700 -0.013 0.000 0.791 249 N N -0.545 118.140 118.700 -0.026 0.000 3.324 249 N HA 0.082 4.816 4.740 -0.009 0.000 0.302 249 N C -0.865 174.622 175.510 -0.038 0.000 1.360 249 N CA 0.236 53.270 53.050 -0.028 0.000 1.190 249 N CB -0.217 38.256 38.487 -0.023 0.000 1.462 249 N HN -0.011 nan 8.380 nan 0.000 0.532 250 T N 1.511 116.036 114.554 -0.048 0.000 2.971 250 T HA 0.385 4.730 4.350 -0.009 0.000 0.304 250 T C -2.742 171.918 174.700 -0.067 0.000 1.038 250 T CA -0.912 61.149 62.100 -0.065 0.000 1.007 250 T CB 2.651 71.463 68.868 -0.093 0.000 1.055 250 T HN 0.240 nan 8.240 nan 0.000 0.451 251 P HA 0.273 nan 4.420 nan 0.000 0.276 251 P C -0.050 177.209 177.300 -0.068 0.000 1.230 251 P CA -0.317 62.752 63.100 -0.051 0.000 0.776 251 P CB 0.607 32.284 31.700 -0.039 0.000 0.888 252 T N -0.278 114.244 114.554 -0.054 0.000 2.881 252 T HA 0.481 4.825 4.350 -0.009 0.000 0.278 252 T C -0.276 174.407 174.700 -0.029 0.000 0.982 252 T CA -0.748 61.318 62.100 -0.057 0.000 0.989 252 T CB 1.464 70.313 68.868 -0.031 0.000 1.058 252 T HN 0.515 nan 8.240 nan 0.000 0.529 253 K N 1.107 121.498 120.400 -0.015 0.000 2.581 253 K HA 0.417 4.731 4.320 -0.009 0.000 0.249 253 K C -1.205 175.414 176.600 0.033 0.000 0.966 253 K CA -0.763 55.529 56.287 0.007 0.000 0.811 253 K CB 1.498 34.001 32.500 0.005 0.000 1.223 253 K HN 0.705 nan 8.250 nan 0.000 0.438 254 I N 6.609 127.200 120.570 0.034 0.000 2.436 254 I HA 0.075 4.240 4.170 -0.009 0.000 0.289 254 I C 1.026 177.172 176.117 0.048 0.000 1.083 254 I CA 0.020 61.347 61.300 0.046 0.000 1.372 254 I CB 0.618 38.640 38.000 0.037 0.000 1.408 254 I HN 0.657 nan 8.210 nan 0.000 0.516 255 I N 4.873 125.480 120.570 0.063 0.000 3.941 255 I HA 0.262 4.426 4.170 -0.009 0.000 0.321 255 I C 1.044 177.193 176.117 0.053 0.000 1.284 255 I CA 0.127 61.464 61.300 0.061 0.000 1.226 255 I CB -0.005 38.044 38.000 0.082 0.000 1.045 255 I HN 0.859 nan 8.210 nan 0.000 0.420 256 G N 2.019 110.850 108.800 0.050 0.000 2.663 256 G HA2 -0.144 3.810 3.960 -0.009 0.000 0.686 256 G HA3 -0.144 3.810 3.960 -0.009 0.000 0.686 256 G C -0.467 174.456 174.900 0.039 0.000 1.246 256 G CA -0.983 44.141 45.100 0.039 0.000 0.795 256 G HN 0.081 nan 8.290 nan 0.000 0.627 257 I N 1.492 122.078 120.570 0.027 0.000 2.598 257 I HA 0.140 4.305 4.170 -0.009 0.000 0.284 257 I C 1.573 177.704 176.117 0.024 0.000 1.140 257 I CA -0.039 61.273 61.300 0.020 0.000 1.420 257 I CB 0.375 38.377 38.000 0.003 0.000 1.387 257 I HN 0.429 nan 8.210 nan 0.000 0.553 258 R N 6.303 126.819 120.500 0.027 0.000 2.649 258 R HA 0.294 4.628 4.340 -0.009 0.000 0.270 258 R C -2.275 174.039 176.300 0.024 0.000 1.105 258 R CA -1.509 54.611 56.100 0.035 0.000 1.193 258 R CB -0.247 30.074 30.300 0.035 0.000 1.120 258 R HN 0.320 nan 8.270 nan 0.000 0.561 259 P HA -0.039 nan 4.420 nan 0.000 0.262 259 P C 0.138 177.434 177.300 -0.008 0.000 1.182 259 P CA 1.033 64.131 63.100 -0.004 0.000 0.761 259 P CB 0.441 32.128 31.700 -0.023 0.000 0.795 260 G N 1.658 110.446 108.800 -0.020 0.000 2.225 260 G HA2 -0.292 3.662 3.960 -0.009 0.000 0.267 260 G HA3 -0.292 3.662 3.960 -0.009 0.000 0.267 260 G C 0.053 174.953 174.900 -0.000 0.000 1.024 260 G CA 0.035 45.128 45.100 -0.011 0.000 0.784 260 G HN 0.628 nan 8.290 nan 0.000 0.507 261 E N -0.134 120.063 120.200 -0.006 0.000 2.204 261 E HA 0.591 4.935 4.350 -0.009 0.000 0.276 261 E C 0.438 177.021 176.600 -0.027 0.000 0.974 261 E CA -0.846 55.547 56.400 -0.011 0.000 0.815 261 E CB 0.715 30.410 29.700 -0.008 0.000 1.119 261 E HN 0.279 nan 8.360 nan 0.000 0.393 262 K N 3.292 123.670 120.400 -0.036 0.000 2.123 262 K HA 0.305 4.620 4.320 -0.009 0.000 0.248 262 K C 0.817 177.349 176.600 -0.113 0.000 0.969 262 K CA -0.503 55.747 56.287 -0.062 0.000 0.882 262 K CB 1.134 33.609 32.500 -0.041 0.000 1.080 262 K HN 0.533 nan 8.250 nan 0.000 0.441 263 L N 0.898 121.994 121.223 -0.212 0.000 2.162 263 L HA 0.014 4.348 4.340 -0.009 0.000 0.205 263 L C 0.555 177.086 176.870 -0.564 0.000 1.086 263 L CA 0.814 55.401 54.840 -0.421 0.000 0.778 263 L CB -0.041 41.656 42.059 -0.604 0.000 0.928 263 L HN 0.500 nan 8.230 nan 0.000 0.446 264 H N -0.355 118.697 119.070 -0.030 0.000 2.821 264 H HA 0.463 5.015 4.556 -0.007 0.000 0.373 264 H C -0.704 174.596 175.328 -0.047 0.000 1.165 264 H CA -0.769 55.250 56.048 -0.047 0.000 1.154 264 H CB 1.789 31.517 29.762 -0.057 0.000 1.765 264 H HN -0.086 nan 8.280 nan 0.000 0.549 265 E N 1.288 121.533 120.200 0.075 0.000 2.222 265 E HA 0.478 4.822 4.350 -0.009 0.000 0.267 265 E C -0.331 176.371 176.600 0.170 0.000 0.963 265 E CA -0.995 55.462 56.400 0.094 0.000 0.837 265 E CB 2.881 32.655 29.700 0.122 0.000 1.183 265 E HN 0.194 nan 8.360 nan 0.000 0.403 266 V N 1.777 121.761 119.914 0.116 0.000 2.769 266 V HA 0.321 4.435 4.120 -0.009 0.000 0.312 266 V C 0.523 176.602 176.094 -0.025 0.000 1.061 266 V CA -0.478 61.867 62.300 0.075 0.000 0.931 266 V CB 1.772 33.602 31.823 0.011 0.000 1.010 266 V HN 0.715 nan 8.190 nan 0.000 0.433 267 M N 2.854 122.379 119.600 -0.126 0.000 2.564 267 M HA 0.501 4.975 4.480 -0.009 0.000 0.254 267 M C -0.231 176.031 176.300 -0.064 0.000 1.299 267 M CA 1.039 56.211 55.300 -0.215 0.000 1.143 267 M CB 0.839 33.111 32.600 -0.548 0.000 1.427 267 M HN 0.486 nan 8.290 nan 0.000 0.538 268 I N 1.715 122.274 120.570 -0.019 0.000 2.493 268 I HA 0.362 4.526 4.170 -0.009 0.000 0.279 268 I C -2.450 173.645 176.117 -0.038 0.000 1.045 268 I CA -2.065 59.232 61.300 -0.006 0.000 1.106 268 I CB 1.498 39.517 38.000 0.032 0.000 1.216 268 I HN -0.104 nan 8.210 nan 0.000 0.459 269 P HA -0.016 nan 4.420 nan 0.000 0.265 269 P C 0.666 177.957 177.300 -0.015 0.000 1.187 269 P CA 0.038 63.122 63.100 -0.027 0.000 0.766 269 P CB 0.885 32.574 31.700 -0.020 0.000 0.820 270 K N 2.697 123.088 120.400 -0.016 0.000 2.063 270 K HA -0.202 4.112 4.320 -0.009 0.000 0.208 270 K C 0.947 177.583 176.600 0.059 0.000 1.048 270 K CA 1.556 57.847 56.287 0.008 0.000 0.928 270 K CB -0.231 32.270 32.500 0.002 0.000 0.713 270 K HN 0.420 nan 8.250 nan 0.000 0.442 271 D N 0.587 121.020 120.400 0.055 0.000 2.392 271 D HA -0.085 4.549 4.640 -0.009 0.000 0.228 271 D C 0.457 176.857 176.300 0.167 0.000 1.003 271 D CA 0.932 54.993 54.000 0.102 0.000 0.917 271 D CB 0.297 41.136 40.800 0.064 0.000 0.890 271 D HN 0.439 nan 8.370 nan 0.000 0.532 272 E N -0.652 119.584 120.200 0.060 0.000 2.630 272 E HA 0.008 4.353 4.350 -0.009 0.000 0.218 272 E C 1.740 178.235 176.600 -0.176 0.000 0.977 272 E CA -0.077 56.250 56.400 -0.122 0.000 1.038 272 E CB 0.651 30.284 29.700 -0.111 0.000 1.051 272 E HN 0.069 nan 8.360 nan 0.000 0.487 273 S N 1.133 116.852 115.700 0.030 0.000 2.400 273 S HA -0.266 4.199 4.470 -0.009 0.000 0.232 273 S C 1.908 176.530 174.600 0.037 0.000 1.025 273 S CA 1.715 59.973 58.200 0.098 0.000 0.993 273 S CB -0.785 62.541 63.200 0.210 0.000 0.808 273 S HN 0.587 nan 8.310 nan 0.000 0.478 274 H N 0.719 119.812 119.070 0.039 0.000 2.545 274 H HA 0.258 4.808 4.556 -0.010 0.000 0.282 274 H C 1.569 176.903 175.328 0.011 0.000 1.020 274 H CA 1.110 57.170 56.048 0.020 0.000 1.243 274 H CB -0.412 29.358 29.762 0.012 0.000 1.377 274 H HN 0.414 nan 8.280 nan 0.000 0.581 275 L N -0.082 120.897 121.223 -0.407 0.000 2.556 275 L HA 0.401 4.736 4.340 -0.009 0.000 0.226 275 L C 1.181 177.979 176.870 -0.120 0.000 1.089 275 L CA -0.077 54.603 54.840 -0.267 0.000 0.864 275 L CB 0.130 41.968 42.059 -0.369 0.000 1.067 275 L HN 0.339 nan 8.230 nan 0.000 0.477 276 A N 1.111 123.881 122.820 -0.083 0.000 2.371 276 A HA 0.576 4.890 4.320 -0.009 0.000 0.257 276 A C -0.466 177.126 177.584 0.012 0.000 1.089 276 A CA 0.047 52.080 52.037 -0.008 0.000 0.794 276 A CB 0.278 19.277 19.000 -0.001 0.000 1.029 276 A HN 0.191 nan 8.150 nan 0.000 0.488 277 L N 1.548 122.827 121.223 0.094 0.000 2.410 277 L HA 0.435 4.770 4.340 -0.009 0.000 0.270 277 L C 0.062 176.942 176.870 0.016 0.000 0.983 277 L CA -0.343 54.505 54.840 0.015 0.000 0.822 277 L CB 1.991 44.100 42.059 0.084 0.000 1.285 277 L HN 0.906 nan 8.230 nan 0.000 0.409 278 E N 2.092 122.138 120.200 -0.257 0.000 2.242 278 E HA 0.624 4.968 4.350 -0.009 0.000 0.275 278 E C -1.544 174.557 176.600 -0.831 0.000 1.002 278 E CA -0.388 55.763 56.400 -0.415 0.000 0.841 278 E CB 1.317 30.813 29.700 -0.340 0.000 1.109 278 E HN 0.311 nan 8.360 nan 0.000 0.394 279 F N 0.684 120.201 119.950 -0.721 0.000 2.675 279 F HA 0.184 4.705 4.527 -0.010 0.000 0.324 279 F C 1.481 176.973 175.800 -0.513 0.000 1.106 279 F CA -0.769 56.833 58.000 -0.664 0.000 0.970 279 F CB 1.023 39.270 39.000 -1.255 0.000 1.385 279 F HN 0.574 nan 8.300 nan 0.000 0.489 280 E N 0.547 120.699 120.200 -0.081 0.000 2.068 280 E HA -0.303 4.041 4.350 -0.009 0.000 0.207 280 E C 0.190 176.755 176.600 -0.058 0.000 1.032 280 E CA 2.667 59.042 56.400 -0.041 0.000 0.839 280 E CB -0.092 29.645 29.700 0.060 0.000 0.758 280 E HN 0.733 nan 8.360 nan 0.000 0.457 281 D N -1.810 118.614 120.400 0.040 0.000 2.599 281 D HA 0.188 4.822 4.640 -0.009 0.000 0.249 281 D C -0.320 176.078 176.300 0.163 0.000 1.313 281 D CA -0.403 53.640 54.000 0.072 0.000 0.815 281 D CB -0.021 40.864 40.800 0.142 0.000 1.077 281 D HN 0.241 nan 8.370 nan 0.000 0.492 282 F N -1.997 117.895 119.950 -0.098 0.000 2.741 282 F HA 0.715 5.236 4.527 -0.009 0.000 0.311 282 F C -2.038 173.700 175.800 -0.104 0.000 1.149 282 F CA -1.769 56.221 58.000 -0.016 0.000 0.930 282 F CB 0.844 40.033 39.000 0.314 0.000 1.312 282 F HN -0.263 nan 8.300 nan 0.000 0.450 283 F N 1.649 121.838 119.950 0.397 0.000 2.598 283 F HA 0.778 5.298 4.527 -0.011 0.000 0.327 283 F C -0.443 175.633 175.800 0.460 0.000 1.057 283 F CA -1.109 57.059 58.000 0.281 0.000 0.957 283 F CB 2.155 41.241 39.000 0.143 0.000 1.278 283 F HN 0.392 nan 8.300 nan 0.000 0.484 284 I N 2.951 123.845 120.570 0.540 0.000 2.468 284 I HA 0.351 4.515 4.170 -0.009 0.000 0.285 284 I C -1.053 175.134 176.117 0.117 0.000 1.039 284 I CA -0.424 61.047 61.300 0.283 0.000 1.074 284 I CB 1.759 39.938 38.000 0.297 0.000 1.228 284 I HN 0.374 nan 8.210 nan 0.000 0.436 285 I N 6.491 127.056 120.570 -0.008 0.000 2.301 285 I HA 0.216 4.381 4.170 -0.009 0.000 0.292 285 I C 0.283 176.281 176.117 -0.200 0.000 1.046 285 I CA -0.401 60.855 61.300 -0.073 0.000 1.282 285 I CB 0.783 38.745 38.000 -0.063 0.000 1.409 285 I HN 0.521 nan 8.210 nan 0.000 0.484 286 Q N 6.990 126.656 119.800 -0.224 0.000 2.417 286 Q HA 0.250 4.585 4.340 -0.009 0.000 0.241 286 Q C -2.214 173.622 176.000 -0.273 0.000 1.008 286 Q CA -1.615 53.969 55.803 -0.366 0.000 0.901 286 Q CB 0.201 28.799 28.738 -0.234 0.000 1.259 286 Q HN 0.350 nan 8.270 nan 0.000 0.489 287 P HA -0.085 nan 4.420 nan 0.000 0.267 287 P C 0.359 177.550 177.300 -0.181 0.000 1.200 287 P CA 0.298 63.276 63.100 -0.202 0.000 0.772 287 P CB 0.588 32.124 31.700 -0.274 0.000 0.855 288 T N -0.255 114.214 114.554 -0.142 0.000 3.067 288 T HA 0.071 4.415 4.350 -0.009 0.000 0.261 288 T C 0.921 175.553 174.700 -0.113 0.000 1.110 288 T CA 0.302 62.346 62.100 -0.093 0.000 1.113 288 T CB -0.706 68.130 68.868 -0.053 0.000 0.917 288 T HN 0.394 nan 8.240 nan 0.000 0.499 289 I N -0.838 119.614 120.570 -0.197 0.000 2.793 289 I HA 0.703 4.868 4.170 -0.009 0.000 0.313 289 I C -0.721 175.160 176.117 -0.394 0.000 0.998 289 I CA -1.284 59.876 61.300 -0.234 0.000 1.140 289 I CB 1.895 39.771 38.000 -0.207 0.000 1.327 289 I HN -0.191 nan 8.210 nan 0.000 0.491 290 S N 2.858 118.390 115.700 -0.281 0.000 2.462 290 S HA 0.588 5.053 4.470 -0.009 0.000 0.294 290 S C -0.601 173.877 174.600 -0.205 0.000 1.144 290 S CA -0.416 57.633 58.200 -0.250 0.000 1.088 290 S CB 0.658 63.807 63.200 -0.086 0.000 1.009 290 S HN 0.337 nan 8.310 nan 0.000 0.484 291 F N 1.790 121.779 119.950 0.065 0.000 2.371 291 F HA 0.304 4.825 4.527 -0.009 0.000 0.329 291 F C 1.956 177.778 175.800 0.037 0.000 1.107 291 F CA -0.854 57.181 58.000 0.058 0.000 1.137 291 F CB 0.509 39.557 39.000 0.080 0.000 1.214 291 F HN 0.610 nan 8.300 nan 0.000 0.536 292 Q N -0.003 119.941 119.800 0.241 0.000 2.181 292 Q HA -0.097 4.237 4.340 -0.009 0.000 0.205 292 Q C 0.064 176.126 176.000 0.103 0.000 0.980 292 Q CA 1.392 57.269 55.803 0.123 0.000 0.862 292 Q CB -0.312 28.475 28.738 0.082 0.000 0.905 292 Q HN 0.556 nan 8.270 nan 0.000 0.429 293 T N 3.392 118.023 114.554 0.128 0.000 2.929 293 T HA 0.251 4.596 4.350 -0.009 0.000 0.331 293 T C -2.283 172.488 174.700 0.118 0.000 1.120 293 T CA -1.304 60.843 62.100 0.079 0.000 0.973 293 T CB 1.130 70.015 68.868 0.030 0.000 1.036 293 T HN 0.103 nan 8.240 nan 0.000 0.502 294 P HA 0.232 nan 4.420 nan 0.000 0.270 294 P C -0.609 176.688 177.300 -0.006 0.000 1.227 294 P CA -0.294 62.851 63.100 0.074 0.000 0.788 294 P CB 1.047 32.767 31.700 0.033 0.000 0.926 295 K N 0.182 120.532 120.400 -0.083 0.000 2.532 295 K HA 0.288 4.603 4.320 -0.009 0.000 0.265 295 K C -1.021 175.319 176.600 -0.434 0.000 0.948 295 K CA -0.719 55.371 56.287 -0.328 0.000 0.842 295 K CB 1.828 34.024 32.500 -0.506 0.000 1.392 295 K HN 0.371 nan 8.250 nan 0.000 0.436 296 D N 2.068 122.192 120.400 -0.461 0.000 2.443 296 D HA 0.130 4.764 4.640 -0.009 0.000 0.221 296 D C -0.302 175.821 176.300 -0.296 0.000 1.097 296 D CA -0.172 53.661 54.000 -0.277 0.000 0.865 296 D CB 0.447 41.155 40.800 -0.154 0.000 1.034 296 D HN 0.504 nan 8.370 nan 0.000 0.511 297 Y N 1.319 121.662 120.300 0.073 0.000 2.502 297 Y HA -0.058 4.486 4.550 -0.009 0.000 0.295 297 Y C 2.491 178.577 175.900 0.311 0.000 1.193 297 Y CA 0.437 58.666 58.100 0.216 0.000 1.295 297 Y CB 0.319 38.896 38.460 0.195 0.000 1.059 297 Y HN 0.381 nan 8.280 nan 0.000 0.514 298 T N -2.282 112.455 114.554 0.305 0.000 3.067 298 T HA 0.053 4.398 4.350 -0.009 0.000 0.257 298 T C 0.372 175.273 174.700 0.336 0.000 1.105 298 T CA 0.181 62.438 62.100 0.263 0.000 1.104 298 T CB 0.005 68.934 68.868 0.102 0.000 0.925 298 T HN 0.234 nan 8.240 nan 0.000 0.498 299 L N 3.019 124.441 121.223 0.332 0.000 2.415 299 L HA 0.460 4.795 4.340 -0.009 0.000 0.268 299 L C 0.247 177.377 176.870 0.433 0.000 0.984 299 L CA -0.698 54.344 54.840 0.336 0.000 0.853 299 L CB 1.692 43.881 42.059 0.218 0.000 1.215 299 L HN 0.325 nan 8.230 nan 0.000 0.419 300 T N 0.227 115.006 114.554 0.375 0.000 2.667 300 T HA 0.152 4.497 4.350 -0.009 0.000 0.305 300 T C 1.113 175.814 174.700 0.003 0.000 1.022 300 T CA -0.501 61.709 62.100 0.183 0.000 0.995 300 T CB 0.689 69.586 68.868 0.048 0.000 1.026 300 T HN 0.464 nan 8.240 nan 0.000 0.527 301 K N -0.140 120.126 120.400 -0.223 0.000 2.442 301 K HA 0.074 4.388 4.320 -0.009 0.000 0.198 301 K C 1.181 177.568 176.600 -0.354 0.000 1.042 301 K CA 0.384 56.522 56.287 -0.248 0.000 0.958 301 K CB -0.471 31.879 32.500 -0.249 0.000 0.766 301 K HN 0.386 nan 8.250 nan 0.000 0.474 302 L N 0.384 121.458 121.223 -0.248 0.000 2.700 302 L HA 0.106 4.441 4.340 -0.009 0.000 0.234 302 L C -0.110 176.728 176.870 -0.054 0.000 1.156 302 L CA 0.337 55.075 54.840 -0.171 0.000 0.946 302 L CB -0.768 41.245 42.059 -0.076 0.000 1.216 302 L HN 0.263 nan 8.230 nan 0.000 0.493 303 H N -1.424 117.702 119.070 0.093 0.000 2.899 303 H HA -0.184 4.366 4.556 -0.009 0.000 0.282 303 H C 0.210 175.624 175.328 0.144 0.000 1.198 303 H CA 0.555 56.670 56.048 0.112 0.000 1.140 303 H CB -1.702 28.105 29.762 0.075 0.000 1.317 303 H HN 0.484 nan 8.280 nan 0.000 0.375 304 E N 1.292 121.644 120.200 0.254 0.000 2.259 304 E HA 0.294 4.639 4.350 -0.009 0.000 0.281 304 E C 0.607 177.462 176.600 0.425 0.000 1.037 304 E CA -0.522 56.066 56.400 0.315 0.000 0.854 304 E CB 1.259 31.163 29.700 0.340 0.000 1.051 304 E HN 0.058 nan 8.360 nan 0.000 0.409 305 K N 1.655 122.228 120.400 0.288 0.000 2.174 305 K HA 0.435 4.749 4.320 -0.009 0.000 0.275 305 K C -0.476 176.040 176.600 -0.142 0.000 1.015 305 K CA -0.292 56.085 56.287 0.149 0.000 0.933 305 K CB 1.324 33.853 32.500 0.048 0.000 1.025 305 K HN 0.541 nan 8.250 nan 0.000 0.463 306 G N 2.732 111.250 108.800 -0.470 0.000 2.519 306 G HA2 0.492 4.446 3.960 -0.009 0.000 0.307 306 G HA3 0.492 4.446 3.960 -0.009 0.000 0.307 306 G C -1.407 173.137 174.900 -0.593 0.000 1.266 306 G CA -0.572 43.751 45.100 -1.295 0.000 0.970 306 G HN 0.463 nan 8.290 nan 0.000 0.481 307 Q N 0.551 120.030 119.800 -0.535 0.000 2.377 307 Q HA 0.338 4.673 4.340 -0.009 0.000 0.271 307 Q C -0.236 175.625 176.000 -0.232 0.000 1.077 307 Q CA -0.724 54.907 55.803 -0.286 0.000 0.820 307 Q CB 2.712 31.316 28.738 -0.224 0.000 1.347 307 Q HN 0.579 nan 8.270 nan 0.000 0.444 308 K N 0.408 120.725 120.400 -0.139 0.000 2.336 308 K HA 0.274 4.588 4.320 -0.009 0.000 0.262 308 K C 0.136 176.662 176.600 -0.122 0.000 0.992 308 K CA -0.165 56.063 56.287 -0.098 0.000 0.927 308 K CB 0.411 32.883 32.500 -0.046 0.000 0.956 308 K HN 0.269 nan 8.250 nan 0.000 0.495 309 V N 0.746 120.586 119.914 -0.123 0.000 3.302 309 V HA 0.378 4.492 4.120 -0.009 0.000 0.316 309 V C 0.255 176.311 176.094 -0.063 0.000 1.111 309 V CA -1.098 61.092 62.300 -0.184 0.000 1.029 309 V CB 1.449 33.024 31.823 -0.414 0.000 1.170 309 V HN 0.935 nan 8.190 nan 0.000 0.452 310 A N 2.022 124.828 122.820 -0.023 0.000 2.466 310 A HA 0.323 4.637 4.320 -0.009 0.000 0.238 310 A C -0.926 176.719 177.584 0.101 0.000 1.074 310 A CA -0.575 51.496 52.037 0.057 0.000 0.774 310 A CB -0.429 18.631 19.000 0.101 0.000 1.015 310 A HN 0.769 nan 8.150 nan 0.000 0.498 311 P HA -0.059 nan 4.420 nan 0.000 0.231 311 P C -0.132 177.230 177.300 0.103 0.000 1.158 311 P CA 1.145 64.298 63.100 0.087 0.000 0.763 311 P CB 0.232 31.965 31.700 0.056 0.000 0.805 312 D N -1.208 119.264 120.400 0.120 0.000 2.673 312 D HA 0.117 4.751 4.640 -0.009 0.000 0.278 312 D C -0.140 176.244 176.300 0.140 0.000 1.393 312 D CA -0.587 53.477 54.000 0.108 0.000 0.805 312 D CB -0.151 40.694 40.800 0.075 0.000 1.110 312 D HN 0.064 nan 8.370 nan 0.000 0.476 313 F N 2.481 122.443 119.950 0.020 0.000 2.518 313 F HA 0.226 4.747 4.527 -0.010 0.000 0.359 313 F C 0.334 176.142 175.800 0.013 0.000 1.118 313 F CA -0.019 57.985 58.000 0.006 0.000 1.287 313 F CB 0.838 39.819 39.000 -0.030 0.000 1.132 313 F HN -0.232 nan 8.300 nan 0.000 0.587 314 E N 5.063 124.756 120.200 -0.846 0.000 2.448 314 E HA 0.136 4.481 4.350 -0.009 0.000 0.288 314 E C -2.204 173.993 176.600 -0.671 0.000 0.936 314 E CA -0.516 55.540 56.400 -0.573 0.000 0.809 314 E CB -0.044 29.537 29.700 -0.198 0.000 1.408 314 E HN 0.465 nan 8.360 nan 0.000 0.393 315 Y N 3.547 123.331 120.300 -0.859 0.000 2.594 315 Y HA 0.481 5.024 4.550 -0.011 0.000 0.344 315 Y C -0.419 175.466 175.900 -0.025 0.000 1.185 315 Y CA -0.509 57.316 58.100 -0.459 0.000 1.565 315 Y CB 0.040 38.276 38.460 -0.372 0.000 1.415 315 Y HN 0.418 nan 8.280 nan 0.000 0.488 316 S N 1.744 117.478 115.700 0.057 0.000 2.664 316 S HA 0.407 4.872 4.470 -0.009 0.000 0.304 316 S C 0.969 175.461 174.600 -0.180 0.000 1.099 316 S CA -0.074 58.177 58.200 0.085 0.000 1.003 316 S CB 1.121 64.435 63.200 0.190 0.000 1.092 316 S HN 0.617 nan 8.310 nan 0.000 0.525 317 S N 1.158 116.546 115.700 -0.520 0.000 2.528 317 S HA -0.036 4.428 4.470 -0.009 0.000 0.219 317 S C 1.567 175.835 174.600 -0.553 0.000 0.985 317 S CA 0.598 58.087 58.200 -1.185 0.000 0.914 317 S CB -0.595 61.811 63.200 -1.324 0.000 0.776 317 S HN 0.913 nan 8.310 nan 0.000 0.526 318 H N 2.714 121.572 119.070 -0.352 0.000 2.482 318 H HA 0.127 4.678 4.556 -0.009 0.000 0.286 318 H C 0.871 176.229 175.328 0.049 0.000 1.017 318 H CA 1.228 57.146 56.048 -0.216 0.000 1.322 318 H CB -0.567 28.820 29.762 -0.624 0.000 1.426 318 H HN 0.639 nan 8.280 nan 0.000 0.546 319 N N 0.718 119.010 118.700 -0.680 0.000 2.338 319 N HA -0.031 4.703 4.740 -0.009 0.000 0.251 319 N C -0.356 175.108 175.510 -0.078 0.000 1.199 319 N CA -0.440 52.352 53.050 -0.429 0.000 0.879 319 N CB -0.198 37.902 38.487 -0.646 0.000 1.159 319 N HN 0.086 nan 8.380 nan 0.000 0.514 320 N N 2.099 120.727 118.700 -0.121 0.000 2.416 320 N HA -0.063 4.672 4.740 -0.009 0.000 0.246 320 N C 0.857 176.449 175.510 0.136 0.000 1.260 320 N CA 0.175 53.164 53.050 -0.103 0.000 0.897 320 N CB 0.631 38.786 38.487 -0.554 0.000 1.110 320 N HN 0.413 nan 8.380 nan 0.000 0.439 321 N N 0.940 119.745 118.700 0.176 0.000 2.398 321 N HA -0.094 4.641 4.740 -0.009 0.000 0.188 321 N C -0.412 175.247 175.510 0.248 0.000 1.122 321 N CA 0.315 53.502 53.050 0.227 0.000 0.866 321 N CB 0.234 38.837 38.487 0.193 0.000 0.970 321 N HN 0.713 nan 8.380 nan 0.000 0.462 322 Q N -1.088 118.804 119.800 0.154 0.000 2.331 322 Q HA 0.517 4.852 4.340 -0.009 0.000 0.272 322 Q C -1.781 174.214 176.000 -0.007 0.000 1.062 322 Q CA -0.952 54.953 55.803 0.170 0.000 0.806 322 Q CB 1.275 30.090 28.738 0.129 0.000 1.312 322 Q HN 0.082 nan 8.270 nan 0.000 0.431 323 W N 1.290 122.633 121.300 0.072 0.000 3.060 323 W HA 0.702 5.365 4.660 0.007 0.000 0.346 323 W C -1.265 175.293 176.519 0.065 0.000 1.194 323 W CA -0.820 56.565 57.345 0.067 0.000 1.105 323 W CB 1.458 30.943 29.460 0.042 0.000 1.487 323 W HN 0.501 nan 8.180 nan 0.000 0.592 324 L N 1.668 123.091 121.223 0.334 0.000 2.404 324 L HA 0.375 4.709 4.340 -0.009 0.000 0.272 324 L C -0.137 176.822 176.870 0.149 0.000 0.980 324 L CA -0.823 54.126 54.840 0.182 0.000 0.836 324 L CB 1.594 43.719 42.059 0.110 0.000 1.238 324 L HN 0.361 nan 8.230 nan 0.000 0.408 325 E N 4.359 124.619 120.200 0.101 0.000 2.342 325 E HA 0.151 4.495 4.350 -0.009 0.000 0.257 325 E C -1.503 175.116 176.600 0.032 0.000 1.150 325 E CA -1.664 54.774 56.400 0.063 0.000 0.926 325 E CB 0.852 30.578 29.700 0.044 0.000 1.074 325 E HN 0.360 nan 8.360 nan 0.000 0.449 326 P HA -0.217 nan 4.420 nan 0.000 0.220 326 P C 0.193 177.491 177.300 -0.002 0.000 1.144 326 P CA 1.412 64.514 63.100 0.003 0.000 0.800 326 P CB 0.302 32.007 31.700 0.008 0.000 0.772 327 D N -0.196 120.208 120.400 0.006 0.000 2.213 327 D HA -0.079 4.556 4.640 -0.009 0.000 0.205 327 D C 1.583 177.885 176.300 0.005 0.000 0.961 327 D CA 0.786 54.789 54.000 0.005 0.000 0.853 327 D CB -0.290 40.515 40.800 0.009 0.000 0.967 327 D HN 0.224 nan 8.370 nan 0.000 0.496 328 D N 0.744 121.152 120.400 0.012 0.000 2.183 328 D HA -0.091 4.543 4.640 -0.009 0.000 0.203 328 D C 2.242 178.538 176.300 -0.007 0.000 0.969 328 D CA 0.221 54.230 54.000 0.015 0.000 0.842 328 D CB 0.140 40.962 40.800 0.038 0.000 0.957 328 D HN 0.137 nan 8.370 nan 0.000 0.484 329 L N 1.144 122.349 121.223 -0.030 0.000 2.005 329 L HA -0.104 4.230 4.340 -0.009 0.000 0.207 329 L C 2.300 179.136 176.870 -0.057 0.000 1.072 329 L CA 1.333 56.128 54.840 -0.075 0.000 0.744 329 L CB -0.691 41.297 42.059 -0.118 0.000 0.895 329 L HN -0.056 nan 8.230 nan 0.000 0.433 330 L N -0.288 120.913 121.223 -0.037 0.000 2.137 330 L HA -0.272 4.063 4.340 -0.009 0.000 0.213 330 L C 1.792 178.651 176.870 -0.018 0.000 1.085 330 L CA 1.344 56.169 54.840 -0.025 0.000 0.760 330 L CB -0.759 41.292 42.059 -0.014 0.000 0.893 330 L HN 0.286 nan 8.230 nan 0.000 0.434 331 K N 0.033 120.424 120.400 -0.014 0.000 2.706 331 K HA 0.085 4.400 4.320 -0.009 0.000 0.217 331 K C 0.827 177.422 176.600 -0.008 0.000 1.019 331 K CA 0.210 56.494 56.287 -0.007 0.000 1.181 331 K CB 0.171 32.672 32.500 0.001 0.000 0.940 331 K HN 0.376 nan 8.250 nan 0.000 0.491 332 L N -1.268 119.945 121.223 -0.017 0.000 2.463 332 L HA 0.198 4.532 4.340 -0.009 0.000 0.208 332 L C 0.573 177.432 176.870 -0.017 0.000 1.082 332 L CA -0.318 54.512 54.840 -0.016 0.000 0.997 332 L CB -0.017 42.026 42.059 -0.027 0.000 1.953 332 L HN 0.152 nan 8.230 nan 0.000 0.499 333 L N 0.000 121.206 121.223 -0.029 0.000 2.949 333 L HA 0.000 4.335 4.340 -0.009 0.000 0.249 333 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 333 L CB 0.000 42.053 42.059 -0.009 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502